N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C42H36BrClF9N9O4S — CID 176851941

About N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 176851941) has the molecular formula C42H36BrClF9N9O4S and a molecular weight of 1049.21 g/mol. Its IUPAC name is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 176851941
• Molecular Formula: C42H36BrClF9N9O4S
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1047.13
• IUPAC Name: N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CS(=O)(=O)Nc1nn(CCBr)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4nc(C5CCC(F)(F)CC5)cc(CF)c4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C42H36BrClF9N9O4S/c1-67(65,66)59-38-32-25(44)2-3-28(34(32)60(58-38)9-8-43)62-39(56-37-30(40(62)64)20(16-45)13-26(55-37)19-4-6-41(50,51)7-5-19)27(12-18-10-21(46)14-22(47)11-18)54-29(63)17-61-35-31(33(57-61)36(48)49)23-15-24(23)42(35,52)53/h2-3,10-11,13-14,19,23-24,27,36H,4-9,12,15-17H2,1H3,(H,54,63)(H,58,59)/t23-,24+,27-/m0/s1
• InChIKey: KDRVXGRSZKSBGH-XFAFFCHDSA-N
• XLogP: 9.03
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 176851941) is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CS(=O)(=O)Nc1nn(CCBr)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4nc(C5CCC(F)(F)CC5)cc(CF)c4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is KDRVXGRSZKSBGH-XFAFFCHDSA-N. The full InChI is InChI=1S/C42H36BrClF9N9O4S/c1-67(65,66)59-38-32-25(44)2-3-28(34(32)60(58-38)9-8-43)62-39(56-37-30(40(62)64)20(16-45)13-26(55-37)19-4-6-41(50,51)7-5-19)27(12-18-10-21(46)14-22(47)11-18)54-29(63)17-61-35-31(33(57-61)36(48)49)23-15-24(23)42(35,52)53/h2-3,10-11,13-14,19,23-24,27,36H,4-9,12,15-17H2,1H3,(H,54,63)(H,58,59)/t23-,24+,27-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 1049.21 g/mol, XLogP of 9.03, 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-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-5-(fluoromethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 176851941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).