N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide

C41H38ClF6N7O3 — CID 144693912

About N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide

N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide (PubChem CID 144693912) has the molecular formula C41H38ClF6N7O3 and a molecular weight of 826.24 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide
• PubChem CID: 144693912
• Molecular Formula: C41H38ClF6N7O3
• Molecular Weight: 826.24 g/mol
• Exact Mass: 825.26
• IUPAC Name: N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)ccc(Cl)c12
• InChI: InChI=1S/C41H38ClF6N7O3/c1-19(2)39(57)51-38-32-28(42)11-9-25(35(32)54(5)53-38)24-7-6-23(12-13-40(3,4)58)49-33(24)29(16-20-14-21(43)17-22(44)15-20)50-30(56)18-55-36-31(34(52-55)37(45)46)26-8-10-27(26)41(36,47)48/h6-7,9,11,14-15,17,19,26-27,29,37,58H,8,10,16,18H2,1-5H3,(H,50,56)(H,51,53,57)/t26-,27+,29?/m0/s1
• InChIKey: PBCQROMWBKEQCC-ZDCXKQOISA-N
• XLogP: 8.12
• 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	826.24
LogP ≤ 5	8.12
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-[(2S,5R)-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]-2-methylpropanamide?

The IUPAC name of N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide (CID 144693912) is N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide.

What is the SMILES notation for N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide?

The canonical SMILES for N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide is CC(C)C(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)ccc(Cl)c12.

What is the InChIKey of N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide?

The InChIKey is PBCQROMWBKEQCC-ZDCXKQOISA-N. The full InChI is InChI=1S/C41H38ClF6N7O3/c1-19(2)39(57)51-38-32-28(42)11-9-25(35(32)54(5)53-38)24-7-6-23(12-13-40(3,4)58)49-33(24)29(16-20-14-21(43)17-22(44)15-20)50-30(56)18-55-36-31(34(52-55)37(45)46)26-8-10-27(26)41(36,47)48/h6-7,9,11,14-15,17,19,26-27,29,37,58H,8,10,16,18H2,1-5H3,(H,50,56)(H,51,53,57)/t26-,27+,29?/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide?

N-[4-chloro-7-[2-[1-[[2-[(2S,5R)-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]-2-methylpropanamide has a molecular weight of 826.24 g/mol, XLogP of 8.12, 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-[(2S,5R)-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]-2-methylpropanamide is sourced from PubChem (CID 144693912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).