N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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

C43H38BrClF9N9O4S — CID 176851916

About N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 176851916) has the molecular formula C43H38BrClF9N9O4S and a molecular weight of 1063.24 g/mol. Its IUPAC name is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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: 176851916
• Molecular Formula: C43H38BrClF9N9O4S
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1061.15
• IUPAC Name: N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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: Cc1cc(C2(CF)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/C43H38BrClF9N9O4S/c1-19-11-28(41(18-46)5-7-42(51,52)8-6-41)56-37-30(19)40(65)63(27-4-3-25(45)32-34(27)61(10-9-44)59-38(32)60-68(2,66)67)39(57-37)26(14-20-12-21(47)15-22(48)13-20)55-29(64)17-62-35-31(33(58-62)36(49)50)23-16-24(23)43(35,53)54/h3-4,11-13,15,23-24,26,36H,5-10,14,16-18H2,1-2H3,(H,55,64)(H,59,60)/t23-,24+,26-/m0/s1
• InChIKey: WMNAZWWXSGHDBV-GSLIJJQTSA-N
• XLogP: 9.00
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	9.00
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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 176851916) is N-[(1S)-1-[3-[1-(2-bromoethyl)-4-chloro-3-(methanesulfonamido)indazol-7-yl]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 Cc1cc(C2(CF)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]-7-[4,4-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 WMNAZWWXSGHDBV-GSLIJJQTSA-N. The full InChI is InChI=1S/C43H38BrClF9N9O4S/c1-19-11-28(41(18-46)5-7-42(51,52)8-6-41)56-37-30(19)40(65)63(27-4-3-25(45)32-34(27)61(10-9-44)59-38(32)60-68(2,66)67)39(57-37)26(14-20-12-21(47)15-22(48)13-20)55-29(64)17-62-35-31(33(58-62)36(49)50)23-16-24(23)43(35,53)54/h3-4,11-13,15,23-24,26,36H,5-10,14,16-18H2,1-2H3,(H,55,64)(H,59,60)/t23-,24+,26-/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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 1063.24 g/mol, XLogP of 9.00, 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-difluoro-1-(fluoromethyl)cyclohexyl]-5-methyl-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 176851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).