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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide

C36H31F7N6O3 — CID 144693742

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-oxo-2H-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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 144693742) has the molecular formula C36H31F7N6O3 and a molecular weight of 728.67 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-oxo-2H-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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 144693742
• Molecular Formula: C36H31F7N6O3
• Molecular Weight: 728.67 g/mol
• Exact Mass: 728.23
• 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-oxo-2H-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(=O)[nH]n(C)c12
• InChI: InChI=1S/C36H31F7N6O3/c1-18-16-35(39,40)32-28(18)31(36(41,42)43)46-49(32)17-27(50)45-26(14-19-12-20(37)15-21(38)13-19)29-23(9-8-22(44-29)10-11-34(2,3)52)24-6-5-7-25-30(24)48(4)47-33(25)51/h5-9,12-13,15,18,26,52H,14,16-17H2,1-4H3,(H,45,50)(H,47,51)/t18-,26-/m0/s1
• InChIKey: GFQTUTQLEQIJQZ-QYBDOPJKSA-N
• XLogP: 6.24
• TPSA: 117.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-oxo-2H-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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide (CID 144693742) 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-oxo-2H-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-oxo-2H-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-oxo-2H-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(=O)[nH]n(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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is GFQTUTQLEQIJQZ-QYBDOPJKSA-N. The full InChI is InChI=1S/C36H31F7N6O3/c1-18-16-35(39,40)32-28(18)31(36(41,42)43)46-49(32)17-27(50)45-26(14-19-12-20(37)15-21(38)13-19)29-23(9-8-22(44-29)10-11-34(2,3)52)24-6-5-7-25-30(24)48(4)47-33(25)51/h5-9,12-13,15,18,26,52H,14,16-17H2,1-4H3,(H,45,50)(H,47,51)/t18-,26-/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-oxo-2H-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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 728.67 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144693742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).