Research chemical
CAS Number: 1310726-60-3
Product details
For laboratory research and professional procurement workflows.
PubChem CID
58557659
Exact Mass
380.157244
InChIKey
WYQFJHHDOKWSHR-MNOVXSKESA-N
IUPAC Name
(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES String
CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
No physical property values available.
XLogP
2.7
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
27
H-bond acceptors
7
H-bond donors
2
Rotatable bonds
3
Ring count
4
Aromatic rings
3
Topological polar surface area
78.32 Ų
Computed LogP
2.91
Structural features
Upadacitinib (CAS 1310726-60-3) is listed in the Advanced Chemicals portfolio, with molecular formula C17H19F3N6O and molecular weight 380. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research building-block and synthetic chemistry workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H302; For research use only.
ChEMBL reports experimental activity evidence for: Tyrosine-protein kinase JAK1 (Homo sapiens) — 42 assays; Tyrosine-protein kinase JAK2 (Homo sapiens) — 34 assays; Tyrosine-protein kinase JAK3 (Homo sapiens) — 27 assays; JAK3/JAK1 (Homo sapiens) — 5 assays; JAK2/JAK1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Tyrosine-protein kinase JAK1
Procurement notes
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Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Upadacitinib is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
Homo sapiens · SINGLE PROTEIN · 42 qualifying assays · 22 documents · best pChEMBL 9.1
Experimental evidence source: ChEMBL
Tyrosine-protein kinase JAK2
Homo sapiens · SINGLE PROTEIN · 34 qualifying assays · 15 documents · best pChEMBL 8.8
Experimental evidence source: ChEMBL
Tyrosine-protein kinase JAK3
Homo sapiens · SINGLE PROTEIN · 27 qualifying assays · 10 documents · best pChEMBL 8.8
Experimental evidence source: ChEMBL
JAK3/JAK1
Homo sapiens · PROTEIN COMPLEX · 5 qualifying assays · 2 documents · best pChEMBL 8.7
Experimental evidence source: ChEMBL
JAK2/JAK1
Homo sapiens · PROTEIN COMPLEX · 2 qualifying assays · 1 documents · best pChEMBL 8.52
Experimental evidence source: ChEMBL
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 RequestSignal word: Warning
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H302
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P280, P305+P351+P338
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
Shipment review: Required
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
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.