Research chemical
CAS Number: 3013618-84-0
![(2S,4R)-1-((S)-3,3-Dimethyl-2-(8-oxo-8-(4-(((3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)piperidin-1-yl)octanamido)butanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide molecular structure, CAS 3013618-84-0](/structure-images/3013618-84-0.png?v=struct-v3)
Product details
PubChem CID
169422760
Exact Mass
973.449586
InChIKey
JTRQRCVYTIRJFM-GLOCDRALSA-N
IUPAC Name
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES String
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCC(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)CC2)C(C)(C)C)cc1
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
(2S,4R)-1-((S)-3,3-Dimethyl-2-(8-oxo-8-(4-(((3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)piperidin-1-yl)octanamido)butanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide is identified by CAS 3013618-84-0, with molecular formula C50H62F3N9O6S, molecular weight 974.1, InChIKey JTRQRCVYTIRJFM-GLOCDRALSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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For laboratory research and professional procurement workflows.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
69
H-bond acceptors
15
H-bond donors
4
Rotatable bonds
18
Ring count
7
Aromatic rings
5
Topological polar surface area
183.39 Ų
Computed LogP
8.09
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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.
Structural features
10 g/mol, PubChem CID 169422760.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.