N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C40H34F7N9O4S — CID 156755170

About N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 156755170) has the molecular formula C40H34F7N9O4S and a molecular weight of 869.82 g/mol. Its IUPAC name is N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 156755170
• Molecular Formula: C40H34F7N9O4S
• Molecular Weight: 869.82 g/mol
• Exact Mass: 869.23
• IUPAC Name: N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1cnc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](Cc4ccc(F)c(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)cccc23)c1
• InChI: InChI=1S/C40H34F7N9O4S/c1-38(2,58)13-12-21-9-10-22(23-6-5-7-24-34(23)55(4)52-37(24)53-61(59,60)31-18-54(3)19-48-31)33(49-21)29(15-20-8-11-27(41)28(42)14-20)50-30(57)17-56-36-32(35(51-56)40(45,46)47)25-16-26(25)39(36,43)44/h5-11,14,18-19,25-26,29,58H,15-17H2,1-4H3,(H,50,57)(H,52,53)/t25-,26+,29-/m0/s1
• InChIKey: FITKVDODVHNBPW-HFASVGIHSA-N
• XLogP: 6.09
• TPSA: 161.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.82
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 156755170) is N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1cnc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](Cc4ccc(F)c(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)cccc23)c1.

What is the InChIKey of N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is FITKVDODVHNBPW-HFASVGIHSA-N. The full InChI is InChI=1S/C40H34F7N9O4S/c1-38(2,58)13-12-21-9-10-22(23-6-5-7-24-34(23)55(4)52-37(24)53-61(59,60)31-18-54(3)19-48-31)33(49-21)29(15-20-8-11-27(41)28(42)14-20)50-30(57)17-56-36-32(35(51-56)40(45,46)47)25-16-26(25)39(36,43)44/h5-11,14,18-19,25-26,29,58H,15-17H2,1-4H3,(H,50,57)(H,52,53)/t25-,26+,29-/m0/s1.

What are the key properties of N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 869.82 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,4-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 156755170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).