2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide

C40H36F7N9O4S — CID 144693653

About 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide

2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 144693653) has the molecular formula C40H36F7N9O4S and a molecular weight of 871.84 g/mol. Its IUPAC name is 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 144693653
• Molecular Formula: C40H36F7N9O4S
• Molecular Weight: 871.84 g/mol
• Exact Mass: 871.25
• IUPAC Name: 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)(=O)c3cn(C)cn3)nn(C)c12
• InChI: InChI=1S/C40H36F7N9O4S/c1-21-17-39(43,44)36-32(21)35(40(45,46)47)51-56(36)18-30(57)50-29(15-22-13-23(41)16-24(42)14-22)33-26(10-9-25(49-33)11-12-38(2,3)58)27-7-6-8-28-34(27)55(5)52-37(28)53-61(59,60)31-19-54(4)20-48-31/h6-10,13-14,16,19-21,29,58H,15,17-18H2,1-5H3,(H,50,57)(H,52,53)/t21-,29-/m0/s1
• InChIKey: MVLQTFSYFPRFBL-LGGPFLRQSA-N
• XLogP: 6.48
• TPSA: 161.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 144693653) is 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide is C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)(=O)c3cn(C)cn3)nn(C)c12.

What is the InChIKey of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is MVLQTFSYFPRFBL-LGGPFLRQSA-N. The full InChI is InChI=1S/C40H36F7N9O4S/c1-21-17-39(43,44)36-32(21)35(40(45,46)47)51-56(36)18-30(57)50-29(15-22-13-23(41)16-24(42)14-22)33-26(10-9-25(49-33)11-12-38(2,3)58)27-7-6-8-28-34(27)55(5)52-37(28)53-61(59,60)31-19-54(4)20-48-31/h6-10,13-14,16,19-21,29,58H,15,17-18H2,1-5H3,(H,50,57)(H,52,53)/t21-,29-/m0/s1.

What are the key properties of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 871.84 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).