3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide

C30H27FN8O3 — CID 177184650

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 177184650) has the molecular formula C30H27FN8O3 and a molecular weight of 566.60 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide
• PubChem CID: 177184650
• Molecular Formula: C30H27FN8O3
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cc3nc(-c4cncn4C)n(-c4ccc5c(c4)n(C)c(=O)n5C)c3cc2C(=O)NC)cc1F
• InChI: InChI=1S/C30H27FN8O3/c1-32-28(40)18-8-6-16(10-21(18)31)19-12-22-24(13-20(19)29(41)33-2)39(27(35-22)26-14-34-15-36(26)3)17-7-9-23-25(11-17)38(5)30(42)37(23)4/h6-15H,1-5H3,(H,32,40)(H,33,41)
• InChIKey: KSCCJWCZEWALRC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 120.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide?

The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide (CID 177184650) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide is CNC(=O)c1ccc(-c2cc3nc(-c4cncn4C)n(-c4ccc5c(c4)n(C)c(=O)n5C)c3cc2C(=O)NC)cc1F.

What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide?

The InChIKey is KSCCJWCZEWALRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-32-28(40)18-8-6-16(10-21(18)31)19-12-22-24(13-20(19)29(41)33-2)39(27(35-22)26-14-34-15-36(26)3)17-7-9-23-25(11-17)38(5)30(42)37(23)4/h6-15H,1-5H3,(H,32,40)(H,33,41).

What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide?

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 177184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).