Branebrutinib

Description: Branebrutinib / BMS-986195 is a potent, covalent, irreversible inhibitor of Bruton's tyrosine kinase (BTK), a member of the Tec family of non-receptor tyrosine kinases essential in antigen-dependent B-cell signaling and function. BMS-986195 is more than 5000-fold selective for BTK over all kinases outside of the Tec family, and selectivity ranges from 9- to 1010-fold within the Tec family.

• Catalog: OFC1912445556
• CAS: 1912445-55-6
• Category: Fluorinated APIs
• Synonyms: BMS-986195
• Purity: >98%

• IUPAC Name: 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
• InChI: InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
• InChI Key: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
• Isomeric SMILES: CC#CC(=O)N[C@H]1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F

• Molecular Formula: C20H23FN4O2
• Molecular Weight: 370.43
• Appearance: White to off-white solid powder

• XLogP3-AA: 2.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 370.18050415 g/mol
• Monoisotopic Mass: 370.18050415 g/mol
• Topological Polar Surface Area: 91.2Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 657