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

C40H34F7N9O4S — CID 123421736

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

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 123421736) has the molecular formula C40H34F7N9O4S and a molecular weight of 869.82 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 123421736
• Molecular Formula: C40H34F7N9O4S
• Molecular Weight: 869.82 g/mol
• Exact Mass: 869.23
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1cc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)C4CC54)cccc23)cn1
• InChI: InChI=1S/C40H34F7N9O4S/c1-38(2,58)11-10-23-8-9-25(26-6-5-7-27-34(26)55(4)52-37(27)53-61(59,60)24-17-48-54(3)18-24)33(49-23)30(14-20-12-21(41)15-22(42)13-20)50-31(57)19-56-36-32(35(51-56)40(45,46)47)28-16-29(28)39(36,43)44/h5-9,12-13,15,17-18,28-30,58H,14,16,19H2,1-4H3,(H,50,57)(H,52,53)
• InChIKey: BZMAHAPKMWKVGR-UHFFFAOYSA-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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 123421736) is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1cc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)C4CC54)cccc23)cn1.

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

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

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

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[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 123421736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).