Research chemical

Entrectinib

CAS Number: 1108743-60-7

Entrectinib molecular structure, CAS 1108743-60-7 — Chemical structure

Product details

Identity & specification

Molecular formula: C31H34F2N6O2
Molecular weight: 560.6 g/mol
Product type: Research-use catalog compound
Documentation: COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

25141092

Exact Mass

560.271131

InChIKey

HAYYBYPASCDWEQ-UHFFFAOYSA-N

IUPAC Name

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

SMILES String

CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1

Physical Properties

Appearance

White to Pale-yellow Solid

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

41

H-bond acceptors

8

H-bond donors

3

Rotatable bonds

7

Ring count

6

Aromatic rings

4

Topological polar surface area

85.52 Å²

Computed LogP

5.03

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

Yes

Structure family

n heterocycle ligand

Precious metal motif

No

Transition metal motif

No

Phosphine ligand motif

No

N-heterocycle motif

Yes

Boronic acid motif

No

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

Entrectinib (CAS 1108743-60-7) is maintained as a cataloged research chemical with formula C31H34F2N6O2, molecular weight 560. 60 g/mol, PubChem CID 25141092.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Use this page for identity verification, package-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.

Documentation needs

SDS signal word: Warning; hazard codes: H302, H315, H319, H335; for research use only.

Applications & Classification

Package and Price Reference Supplier Catalog Sourcing Commercial Research Chemicals Heterocyclic Building BlocksResearch intermediateCustom synthesis building blockResearch chemical sourcingCustom synthesis and catalog availability review

Biological target reference

ChEMBL reports experimental activity evidence for: Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens) — 11 assays; High affinity nerve growth factor receptor (Homo sapiens) — 27 assays; BDNF/NT-3 growth factors receptor (Homo sapiens) — 16 assays; ALK tyrosine kinase receptor (Homo sapiens) — 19 assays; NT-3 growth factor receptor (Homo sapiens) — 16 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Proto-oncogene tyrosine-protein kinase ROS

Homo sapiens · SINGLE PROTEIN · 11 qualifying assays · 10 documents · best pChEMBL 9.7

Experimental evidence source: ChEMBL

High affinity nerve growth factor receptor

Homo sapiens · SINGLE PROTEIN · 27 qualifying assays · 21 documents · best pChEMBL 9.66

Experimental evidence source: ChEMBL

BDNF/NT-3 growth factors receptor

Homo sapiens · SINGLE PROTEIN · 16 qualifying assays · 14 documents · best pChEMBL 9.13

Experimental evidence source: ChEMBL

ALK tyrosine kinase receptor

Homo sapiens · SINGLE PROTEIN · 19 qualifying assays · 16 documents · best pChEMBL 9

Experimental evidence source: ChEMBL

NT-3 growth factor receptor

Homo sapiens · SINGLE PROTEIN · 16 qualifying assays · 14 documents · best pChEMBL 9

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Synonyms & references

Names & Synonyms

RozlytrekentrectinibumRXDX 101Benzamide, N-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-((tetrahydro-2H-pyran-4-yl)amino)-N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide

Show all synonyms

N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamideBenzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamideN-(5-((3,5-Difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((oxan-4-yl)amino)benzamideN-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamideEntrectinib (RXDX-101)N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamideN-[5-[(3,5-Difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamideEntrectinib(rxdx-101)N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydropyran-4-ylamino)benzamideEntrectinib [INN]Entrectinib [USAN:INN]Rozlytrek (TN)N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide

External Identifiers

EC NUMBER: 816-298-8DSSTOX SUBSTANCE ID: DTXSID101026450CHEMBL ID: CHEMBL1983268CHEBI ID: CHEBI:195558UNII: L5ORF0AN1IDRUGBANK ID: DB11986HMDB ID: HMDB0304880KEGG ID: D10926METABOLOMICS WORKBENCH ID: 153054NCI THESAURUS CODE: C114984PHARMGKB ID: PA166190161RXCUI: 2197862WIKIDATA ID: Q25323953

Literature & Patent References

DOI 10.1016/j.ejmech.2024.117231Design, synthesis and biological evaluation of novel 1H-indole-3-carbonitrile derivatives as potent TRK Inhibitors.DOI 10.1021/acs.jmedchem.5c00214Challenging the "Undruggable"─Targeting STAT3 but Identifying Potent TrkA-Targeted Inhibitors.DOI 10.1021/acsmedchemlett.4c00634Discovery of Novel DDR1 Inhibitors through a Hybrid Virtual Screening Pipeline, Biological Evaluation and Molecular Dynamics Simulations.PMID 39778327Design, synthesis and biological evaluation of novel 1H-indole-3-carbonitrile derivatives as potent TRK Inhibitors.PMID 40236534Discovery of Novel DDR1 Inhibitors through a Hybrid Virtual Screening Pipeline, Biological Evaluation and Molecular Dynamics Simulations.PMID 40245441Challenging the "Undruggable"─Targeting STAT3 but Identifying Potent TrkA-Targeted Inhibitors.DOI 10.1016/j.ejmech.2024.116540Non-kinase off-target inhibitory activities of clinically-relevant kinase inhibitors.DOI 10.1016/j.ejmech.2024.116722Synthetic approaches and application of representative clinically approved fluorine-enriched anti-cancer medications.

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference

What happens after RFQ

1We review the CAS identity, quantity, and documentation request.
2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
3We review destination and shipment documentation needs when applicable.
4We follow up with a quotation or clarification request.

Text Reference Cues

Additional text reference cues are not available for this catalog entry.

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.

Structure similarity(R)-2-Amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)propanoic acid hydrochlorideView related compound →Structure similarity5-amino-N-[(2R)-2-[[(2,6-dichlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamideView related compound →Structure similarityFmoc-Tyr(2,6-Dichloro-Bzl)-OhView related compound →Structure similarityVer-155008View related compound →Structure similarityFluralaner, (R)-View related compound →Synthesis referenceTetrahydro-4H-pyran-4-oneView related compound →Synthesis reference5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amineView related compound →

Procurement notes

Sourcing context and documentation notes

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Package and specification

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Final lot confirmation

Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.

Supply documentation

Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.

Quotation review

Final quote depends on quantity, lead time, destination, and supplier confirmation.

Procurement questions

Is CAS 1108743-60-7 in stock?

Entrectinib is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.

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Can MolGraph provide COA or SDS for CAS 1108743-60-7?

Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.