Entrectinib

Description: Entrectinib/RXDX-101/NMS-E628, is an oral small molecule inhibitor of TrkA, TrkB and TrkC, as well as ROS1 and ALK, currently in clinical trials and well tolerated in patients with advanced solid tumors.

• Catalog: OFC1108743607
• CAS: 1108743-60-7
• Category: Fluorinated APIs
• Synonyms: RXDX-101
• Purity: >98%

• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• InChI: InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
• InChI Key: HAYYBYPASCDWEQ-UHFFFAOYSA-N
• Isomeric SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6

• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.64
• Appearance: Off-white powder

• XLogP3-AA: 5.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 560.27113067 g/mol
• Monoisotopic Mass: 560.27113067 g/mol
• Topological Polar Surface Area: 85.5Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 847