N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

C30H32FN9O3 — CID 164627494

About N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 164627494) has the molecular formula C30H32FN9O3 and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 164627494
• Molecular Formula: C30H32FN9O3
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)cn2C)cn1C
• InChI: InChI=1S/C30H32FN9O3/c1-38(2)13-5-12-32-29(42)24-15-21(16-39(24)3)33-30(43)27-36-25(17-40(27)4)37-28(41)19-8-11-22-23(14-19)35-26(34-22)18-6-9-20(31)10-7-18/h6-11,14-17H,5,12-13H2,1-4H3,(H,32,42)(H,33,43)(H,34,35)(H,37,41)
• InChIKey: IVGXJULHFNBIJU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 141.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (CID 164627494) is N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)cn2C)cn1C.

What is the InChIKey of N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is IVGXJULHFNBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O3/c1-38(2)13-5-12-32-29(42)24-15-21(16-39(24)3)33-30(43)27-36-25(17-40(27)4)37-28(41)19-8-11-22-23(14-19)35-26(34-22)18-6-9-20(31)10-7-18/h6-11,14-17H,5,12-13H2,1-4H3,(H,32,42)(H,33,43)(H,34,35)(H,37,41).

What are the key properties of N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?

N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 585.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 164627494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).