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

C43H41BrClF4N9O4S — CID 176852031

About N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 176852031) has the molecular formula C43H41BrClF4N9O4S and a molecular weight of 971.28 g/mol. Its IUPAC name is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 176852031
• Molecular Formula: C43H41BrClF4N9O4S
• Molecular Weight: 971.28 g/mol
• Exact Mass: 969.18
• IUPAC Name: N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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(C5CC5)c5c4C[C@@H]4C[C@H]54)nc4nc(C5CCC(F)(F)CC5)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C43H41BrClF4N9O4S/c1-63(61,62)55-40-36-29(45)5-7-32(38(36)56(54-40)13-12-44)58-41(52-39-27(42(58)60)4-6-30(51-39)22-8-10-43(48,49)11-9-22)31(16-21-14-25(46)19-26(47)15-21)50-34(59)20-57-33-18-24-17-28(24)35(33)37(53-57)23-2-3-23/h4-7,14-15,19,22-24,28,31H,2-3,8-13,16-18,20H2,1H3,(H,50,59)(H,54,55)/t24-,28-,31-/m0/s1
• InChIKey: IAEOAAKMFPBEPA-IBFLQGPHSA-N
• XLogP: 7.95
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.28
LogP ≤ 5	7.95
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]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 176852031) is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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(C5CC5)c5c4C[C@@H]4C[C@H]54)nc4nc(C5CCC(F)(F)CC5)ccc4c3=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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is IAEOAAKMFPBEPA-IBFLQGPHSA-N. The full InChI is InChI=1S/C43H41BrClF4N9O4S/c1-63(61,62)55-40-36-29(45)5-7-32(38(36)56(54-40)13-12-44)58-41(52-39-27(42(58)60)4-6-30(51-39)22-8-10-43(48,49)11-9-22)31(16-21-14-25(46)19-26(47)15-21)50-34(59)20-57-33-18-24-17-28(24)35(33)37(53-57)23-2-3-23/h4-7,14-15,19,22-24,28,31H,2-3,8-13,16-18,20H2,1H3,(H,50,59)(H,54,55)/t24-,28-,31-/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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-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)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 971.28 g/mol, XLogP of 7.95, 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]-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4S)-9-cyclopropyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 176852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).