N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide

C39H32ClF8N7O3 — CID 135267503

About N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide

N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide (PubChem CID 135267503) has the molecular formula C39H32ClF8N7O3 and a molecular weight of 834.17 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide
• PubChem CID: 135267503
• Molecular Formula: C39H32ClF8N7O3
• Molecular Weight: 834.17 g/mol
• Exact Mass: 833.21
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide
• SMILES: Cn1nc(NC(=O)C(F)F)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]3CC[C@H]43)c21
• InChI: InChI=1S/C39H32ClF8N7O3/c1-38(2,58)11-10-20-4-5-21(22-7-9-25(40)29-32(22)54(3)53-36(29)51-37(57)35(45)46)30(49-20)26(14-17-12-18(41)15-19(42)13-17)50-27(56)16-55-33-28(31(52-55)34(43)44)23-6-8-24(23)39(33,47)48/h4-5,7,9,12-13,15,23-24,26,34-35,58H,6,8,14,16H2,1-3H3,(H,50,56)(H,51,53,57)/t23-,24+,26-/m0/s1
• InChIKey: IEFYAOBQILBOKC-GSLIJJQTSA-N
• XLogP: 7.73
• 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	834.17
LogP ≤ 5	7.73
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,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]-2,2-difluoroacetamide?

The IUPAC name of N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide (CID 135267503) is N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide.

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

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide is Cn1nc(NC(=O)C(F)F)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]3CC[C@H]43)c21.

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

The InChIKey is IEFYAOBQILBOKC-GSLIJJQTSA-N. The full InChI is InChI=1S/C39H32ClF8N7O3/c1-38(2,58)11-10-20-4-5-21(22-7-9-25(40)29-32(22)54(3)53-36(29)51-37(57)35(45)46)30(49-20)26(14-17-12-18(41)15-19(42)13-17)50-27(56)16-55-33-28(31(52-55)34(43)44)23-6-8-24(23)39(33,47)48/h4-5,7,9,12-13,15,23-24,26,34-35,58H,6,8,14,16H2,1-3H3,(H,50,56)(H,51,53,57)/t23-,24+,26-/m0/s1.

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

N-[4-chloro-7-[2-[(1S)-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]-2,2-difluoroacetamide has a molecular weight of 834.17 g/mol, XLogP of 7.73, 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,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]-2,2-difluoroacetamide is sourced from PubChem (CID 135267503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).