6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide

C29H26F3N3O5S — CID 145141941

About 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide

6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 145141941) has the molecular formula C29H26F3N3O5S and a molecular weight of 585.60 g/mol. Its IUPAC name is 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 145141941
• Molecular Formula: C29H26F3N3O5S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.15
• IUPAC Name: 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC(F)C4)c3)cc12
• InChI: InChI=1S/C29H26F3N3O5S/c1-33-28(36)26-23-13-22(18-4-3-5-19(12-18)29(37)34-11-10-21(32)15-34)24(35(16-30)41(2,38)39)14-25(23)40-27(26)17-6-8-20(31)9-7-17/h3-9,12-14,21H,10-11,15-16H2,1-2H3,(H,33,36)
• InChIKey: JIZBVQYSEOPHIX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 145141941) is 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC(F)C4)c3)cc12.

What is the InChIKey of 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is JIZBVQYSEOPHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5S/c1-33-28(36)26-23-13-22(18-4-3-5-19(12-18)29(37)34-11-10-21(32)15-34)24(35(16-30)41(2,38)39)14-25(23)40-27(26)17-6-8-20(31)9-7-17/h3-9,12-14,21H,10-11,15-16H2,1-2H3,(H,33,36).

What are the key properties of 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?

6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 145141941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).