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

C39H37F8N7O2 — CID 155478983

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

N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 155478983) has the molecular formula C39H37F8N7O2 and a molecular weight of 787.76 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 155478983
• Molecular Formula: C39H37F8N7O2
• Molecular Weight: 787.76 g/mol
• Exact Mass: 787.29
• IUPAC Name: N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3cccc4c(NCC(F)F)nn(C)c34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C39H37F8N7O2/c1-19-20(2)39(46,47)35-31(19)33(36(44)45)51-54(35)18-30(55)50-28(15-21-13-22(40)16-23(41)14-21)32-25(10-9-24(49-32)11-12-38(3,4)56)26-7-6-8-27-34(26)53(5)52-37(27)48-17-29(42)43/h6-10,13-14,16,19-20,28-29,36,56H,15,17-18H2,1-5H3,(H,48,52)(H,50,55)/t19-,20+,28-/m0/s1
• InChIKey: LCQLQDUHBPZMQN-BCDQWZCSSA-N
• XLogP: 7.79
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.76
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 155478983) is N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3cccc4c(NCC(F)F)nn(C)c34)c2C(F)(F)[C@@H]1C.

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

The InChIKey is LCQLQDUHBPZMQN-BCDQWZCSSA-N. The full InChI is InChI=1S/C39H37F8N7O2/c1-19-20(2)39(46,47)35-31(19)33(36(44)45)51-54(35)18-30(55)50-28(15-21-13-22(40)16-23(41)14-21)32-25(10-9-24(49-32)11-12-38(3,4)56)26-7-6-8-27-34(26)53(5)52-37(27)48-17-29(42)43/h6-10,13-14,16,19-20,28-29,36,56H,15,17-18H2,1-5H3,(H,48,52)(H,50,55)/t19-,20+,28-/m0/s1.

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

N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 787.76 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[3-(2,2-difluoroethylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 155478983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).