N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C39H37ClF7N7O5S — CID 134443770

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 134443770) has the molecular formula C39H37ClF7N7O5S and a molecular weight of 884.27 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 134443770
• Molecular Formula: C39H37ClF7N7O5S
• Molecular Weight: 884.27 g/mol
• Exact Mass: 883.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: COc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@H](C)[C@@H]3C)nc1C#CC(C)(C)O
• InChI: InChI=1S/C39H37ClF7N7O5S/c1-18-19(2)38(43,44)35-30(18)34(39(45,46)47)50-54(35)17-29(55)48-27(14-20-12-21(41)15-22(42)13-20)32-24(16-28(59-6)26(49-32)10-11-37(3,4)56)23-8-9-25(40)31-33(23)53(5)51-36(31)52-60(7,57)58/h8-9,12-13,15-16,18-19,27,56H,14,17H2,1-7H3,(H,48,55)(H,51,52)/t18-,19+,27-/m0/s1
• InChIKey: OYZQRQOENJPVAP-CUMRGQLISA-N
• XLogP: 7.23
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.27
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 134443770) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is COc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@H](C)[C@@H]3C)nc1C#CC(C)(C)O.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is OYZQRQOENJPVAP-CUMRGQLISA-N. The full InChI is InChI=1S/C39H37ClF7N7O5S/c1-18-19(2)38(43,44)35-30(18)34(39(45,46)47)50-54(35)17-29(55)48-27(14-20-12-21(41)15-22(42)13-20)32-24(16-28(59-6)26(49-32)10-11-37(3,4)56)23-8-9-25(40)31-33(23)53(5)51-36(31)52-60(7,57)58/h8-9,12-13,15-16,18-19,27,56H,14,17H2,1-7H3,(H,48,55)(H,51,52)/t18-,19+,27-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 884.27 g/mol, XLogP of 7.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 134443770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).