N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide

C40H36ClF6N7O3 — CID 144693679

About N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide

N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (PubChem CID 144693679) has the molecular formula C40H36ClF6N7O3 and a molecular weight of 812.21 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 144693679
• Molecular Formula: C40H36ClF6N7O3
• Molecular Weight: 812.21 g/mol
• Exact Mass: 811.25
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(NC(=O)C3CC3)nn(C)c12
• InChI: InChI=1S/C40H36ClF6N7O3/c1-19-17-40(46,47)35-30(19)33(36(44)45)51-54(35)18-29(55)49-28(15-20-13-22(42)16-23(43)14-20)32-25(8-7-24(48-32)11-12-39(2,3)57)26-9-10-27(41)31-34(26)53(4)52-37(31)50-38(56)21-5-6-21/h7-10,13-14,16,19,21,28,36,57H,5-6,15,17-18H2,1-4H3,(H,49,55)(H,50,52,56)/t19-,28-/m0/s1
• InChIKey: KCCFEYVYIXMBJW-VKGTZQKMSA-N
• XLogP: 7.87
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.21
LogP ≤ 5	7.87
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-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (CID 144693679) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide is C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(NC(=O)C3CC3)nn(C)c12.

What is the InChIKey of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide?

The InChIKey is KCCFEYVYIXMBJW-VKGTZQKMSA-N. The full InChI is InChI=1S/C40H36ClF6N7O3/c1-19-17-40(46,47)35-30(19)33(36(44)45)51-54(35)18-29(55)49-28(15-20-13-22(42)16-23(43)14-20)32-25(8-7-24(48-32)11-12-39(2,3)57)26-9-10-27(41)31-34(26)53(4)52-37(31)50-38(56)21-5-6-21/h7-10,13-14,16,19,21,28,36,57H,5-6,15,17-18H2,1-4H3,(H,49,55)(H,50,52,56)/t19-,28-/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide?

N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide has a molecular weight of 812.21 g/mol, XLogP of 7.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 144693679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).