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

C30H23F2N5O4S — CID 89435992

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

2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89435992) has the molecular formula C30H23F2N5O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 89435992
• Molecular Formula: C30H23F2N5O4S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.14
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-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(-c3ccc4ncn(-c5ccc(F)cn5)c4c3)cc12
• InChI: InChI=1S/C30H23F2N5O4S/c1-33-30(38)28-22-13-21(18-6-10-23-25(12-18)37(16-35-23)27-11-9-20(32)15-34-27)24(36(2)42(3,39)40)14-26(22)41-29(28)17-4-7-19(31)8-5-17/h4-16H,1-3H3,(H,33,38)
• InChIKey: PJUAMHNGKSQEOO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89435992) is 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-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(-c3ccc4ncn(-c5ccc(F)cn5)c4c3)cc12.

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

The InChIKey is PJUAMHNGKSQEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4S/c1-33-30(38)28-22-13-21(18-6-10-23-25(12-18)37(16-35-23)27-11-9-20(32)15-34-27)24(36(2)42(3,39)40)14-26(22)41-29(28)17-4-7-19(31)8-5-17/h4-16H,1-3H3,(H,33,38).

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

2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).