N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide

C40H34ClF6N7O3 — CID 78322960

About N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (PubChem CID 78322960) has the molecular formula C40H34ClF6N7O3 and a molecular weight of 810.20 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 78322960
• Molecular Formula: C40H34ClF6N7O3
• Molecular Weight: 810.20 g/mol
• Exact Mass: 809.23
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide
• SMILES: Cn1nc(NC(=O)C2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C40H34ClF6N7O3/c1-39(2,57)11-10-22-6-7-23(24-8-9-27(41)31-34(24)53(3)52-37(31)50-38(56)19-4-5-19)32(48-22)28(14-18-12-20(42)15-21(43)13-18)49-29(55)17-54-35-30(33(51-54)36(44)45)25-16-26(25)40(35,46)47/h6-9,12-13,15,19,25-26,28,36,57H,4-5,14,16-17H2,1-3H3,(H,49,55)(H,50,52,56)/t25-,26+,28-/m0/s1
• InChIKey: ZBVOMPAUNFXXDV-REUBFRLUSA-N
• XLogP: 7.48
• 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	810.20
LogP ≤ 5	7.48
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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (CID 78322960) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide is Cn1nc(NC(=O)C2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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 ZBVOMPAUNFXXDV-REUBFRLUSA-N. The full InChI is InChI=1S/C40H34ClF6N7O3/c1-39(2,57)11-10-22-6-7-23(24-8-9-27(41)31-34(24)53(3)52-37(31)50-38(56)19-4-5-19)32(48-22)28(14-18-12-20(42)15-21(43)13-18)49-29(55)17-54-35-30(33(51-54)36(44)45)25-16-26(25)40(35,46)47/h6-9,12-13,15,19,25-26,28,36,57H,4-5,14,16-17H2,1-3H3,(H,49,55)(H,50,52,56)/t25-,26+,28-/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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 810.20 g/mol, XLogP of 7.48, 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-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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 78322960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).