5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H32F2N4O5S — CID 90333427

About 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90333427) has the molecular formula C35H32F2N4O5S and a molecular weight of 658.73 g/mol. Its IUPAC name is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 90333427
• Molecular Formula: C35H32F2N4O5S
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.21
• IUPAC Name: 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CCCCO)c(-c4cc5c(F)cccc5[nH]4)n3)cc12
• InChI: InChI=1S/C35H32F2N4O5S/c1-38-35(43)32-25-17-24(30(41(2)47(3,44)45)19-31(25)46-34(32)21-10-13-22(36)14-11-21)28-15-12-20(7-4-5-16-42)33(40-28)29-18-23-26(37)8-6-9-27(23)39-29/h6,8-15,17-19,39,42H,4-5,7,16H2,1-3H3,(H,38,43)
• InChIKey: VBFZYAQHNDTRQN-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90333427) is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CCCCO)c(-c4cc5c(F)cccc5[nH]4)n3)cc12.

What is the InChIKey of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is VBFZYAQHNDTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N4O5S/c1-38-35(43)32-25-17-24(30(41(2)47(3,44)45)19-31(25)46-34(32)21-10-13-22(36)14-11-21)28-15-12-20(7-4-5-16-42)33(40-28)29-18-23-26(37)8-6-9-27(23)39-29/h6,8-15,17-19,39,42H,4-5,7,16H2,1-3H3,(H,38,43).

What are the key properties of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 658.73 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).