N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide

C40H31ClF7N9O4S — CID 165413857

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 165413857) has the molecular formula C40H31ClF7N9O4S and a molecular weight of 902.25 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 165413857
• Molecular Formula: C40H31ClF7N9O4S
• Molecular Weight: 902.25 g/mol
• Exact Mass: 901.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
• SMILES: CS(=O)(=O)Nc1nn(CC(F)F)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C5CC5)cc4C(F)F)nc4nc(-c5ccccc5F)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C40H31ClF7N9O4S/c1-62(60,61)54-38-34-25(41)9-11-30(35(34)56(53-38)17-32(45)46)57-39(51-37-24(40(57)59)8-10-27(50-37)23-4-2-3-5-26(23)44)29(14-19-12-21(42)15-22(43)13-19)49-33(58)18-55-31(36(47)48)16-28(52-55)20-6-7-20/h2-5,8-13,15-16,20,29,32,36H,6-7,14,17-18H2,1H3,(H,49,58)(H,53,54)/t29-/m0/s1
• InChIKey: FJIRXWXIAIXPGM-LJAQVGFWSA-N
• XLogP: 7.62
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.25
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide (CID 165413857) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide is CS(=O)(=O)Nc1nn(CC(F)F)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C5CC5)cc4C(F)F)nc4nc(-c5ccccc5F)ccc4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is FJIRXWXIAIXPGM-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H31ClF7N9O4S/c1-62(60,61)54-38-34-25(41)9-11-30(35(34)56(53-38)17-32(45)46)57-39(51-37-24(40(57)59)8-10-27(50-37)23-4-2-3-5-26(23)44)29(14-19-12-21(42)15-22(43)13-19)49-33(58)18-55-31(36(47)48)16-28(52-55)20-6-7-20/h2-5,8-13,15-16,20,29,32,36H,6-7,14,17-18H2,1H3,(H,49,58)(H,53,54)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 902.25 g/mol, XLogP of 7.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 165413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).