N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide

C41H36ClF6N7O3 — CID 123298483

About N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (PubChem CID 123298483) has the molecular formula C41H36ClF6N7O3 and a molecular weight of 824.23 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 123298483
• Molecular Formula: C41H36ClF6N7O3
• Molecular Weight: 824.23 g/mol
• Exact Mass: 823.25
• IUPAC Name: N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)c21
• InChI: InChI=1S/C41H36ClF6N7O3/c1-40(2,58)13-12-23-6-7-24(25-9-11-28(42)32-35(25)54(3)53-38(32)51-39(57)20-4-5-20)33(49-23)29(16-19-14-21(43)17-22(44)15-19)50-30(56)18-55-36-31(34(52-55)37(45)46)26-8-10-27(26)41(36,47)48/h6-7,9,11,14-15,17,20,26-27,29,37,58H,4-5,8,10,16,18H2,1-3H3,(H,50,56)(H,51,53,57)
• InChIKey: FYXOKXGPRNEYHH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.23
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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]cyclopropanecarboxamide (CID 123298483) is N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)c21.

What is the InChIKey of N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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 FYXOKXGPRNEYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClF6N7O3/c1-40(2,58)13-12-23-6-7-24(25-9-11-28(42)32-35(25)54(3)53-38(32)51-39(57)20-4-5-20)33(49-23)29(16-19-14-21(43)17-22(44)15-19)50-30(56)18-55-36-31(34(52-55)37(45)46)26-8-10-27(26)41(36,47)48/h6-7,9,11,14-15,17,20,26-27,29,37,58H,4-5,8,10,16,18H2,1-3H3,(H,50,56)(H,51,53,57).

What are the key properties of N-[4-chloro-7-[2-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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 824.23 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-[1-[[2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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 123298483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).