6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

C30H32BrClFN7O2 — CID 11204563

About 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 11204563) has the molecular formula C30H32BrClFN7O2 and a molecular weight of 656.99 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
• PubChem CID: 11204563
• Molecular Formula: C30H32BrClFN7O2
• Molecular Weight: 656.99 g/mol
• Exact Mass: 655.15
• IUPAC Name: 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
• SMILES: O=C(NOCC1CC1)c1cc2c(ncn2CCCN2CCN(c3ccncc3)CC2)c(F)c1Nc1ccc(Br)cc1Cl
• InChI: InChI=1S/C30H32BrClFN7O2/c31-21-4-5-25(24(32)16-21)36-28-23(30(41)37-42-18-20-2-3-20)17-26-29(27(28)33)35-19-40(26)11-1-10-38-12-14-39(15-13-38)22-6-8-34-9-7-22/h4-9,16-17,19-20,36H,1-3,10-15,18H2,(H,37,41)
• InChIKey: VAAXOIUZYZDIPK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (CID 11204563) is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is O=C(NOCC1CC1)c1cc2c(ncn2CCCN2CCN(c3ccncc3)CC2)c(F)c1Nc1ccc(Br)cc1Cl.

What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?

The InChIKey is VAAXOIUZYZDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClFN7O2/c31-21-4-5-25(24(32)16-21)36-28-23(30(41)37-42-18-20-2-3-20)17-26-29(27(28)33)35-19-40(26)11-1-10-38-12-14-39(15-13-38)22-6-8-34-9-7-22/h4-9,16-17,19-20,36H,1-3,10-15,18H2,(H,37,41).

What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 656.99 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 11204563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).