N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 176852037

About N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 176852037) 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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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: 176852037
• 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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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: Cc1cc(C2(F)CCC(F)(F)CC2)nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CCBr)c34)c(=O)c12
• InChI: InChI=1S/C42H36BrClF9N9O4S/c1-18-11-27(40(49)5-7-41(50,51)8-6-40)55-36-29(18)39(64)62(26-4-3-24(44)31-33(26)60(10-9-43)58-37(31)59-67(2,65)66)38(56-36)25(14-19-12-20(45)15-21(46)13-19)54-28(63)17-61-34-30(32(57-61)35(47)48)22-16-23(22)42(34,52)53/h3-4,11-13,15,22-23,25,35H,5-10,14,16-17H2,1-2H3,(H,54,63)(H,58,59)/t22-,23+,25-/m0/s1
• InChIKey: NSYDWTMSLBHJBS-ARNLJNQMSA-N
• XLogP: 8.95
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	8.95
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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 176852037) is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 Cc1cc(C2(F)CCC(F)(F)CC2)nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CCBr)c34)c(=O)c12.

What is the InChIKey of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 NSYDWTMSLBHJBS-ARNLJNQMSA-N. The full InChI is InChI=1S/C42H36BrClF9N9O4S/c1-18-11-27(40(49)5-7-41(50,51)8-6-40)55-36-29(18)39(64)62(26-4-3-24(44)31-33(26)60(10-9-43)58-37(31)59-67(2,65)66)38(56-36)25(14-19-12-20(45)15-21(46)13-19)54-28(63)17-61-34-30(32(57-61)35(47)48)22-16-23(22)42(34,52)53/h3-4,11-13,15,22-23,25,35H,5-10,14,16-17H2,1-2H3,(H,54,63)(H,58,59)/t22-,23+,25-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 8.95, 13 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]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[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 176852037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).