6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide

C28H35BrFN5O3 — CID 130241045

About 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide

6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide (PubChem CID 130241045) has the molecular formula C28H35BrFN5O3 and a molecular weight of 588.52 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
• PubChem CID: 130241045
• Molecular Formula: C28H35BrFN5O3
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.19
• IUPAC Name: 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
• SMILES: Cc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2CCOCC2C)c1F
• InChI: InChI=1S/C28H35BrFN5O3/c1-18-13-21(29)7-8-23(18)32-26-22(28(36)33-38-16-20-5-6-20)14-24-27(25(26)30)31-17-35(24)10-4-3-9-34-11-12-37-15-19(34)2/h7-8,13-14,17,19-20,32H,3-6,9-12,15-16H2,1-2H3,(H,33,36)
• InChIKey: KSKHQDUXTUJQQW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide (CID 130241045) is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide is Cc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2CCOCC2C)c1F.

What is the InChIKey of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide?

The InChIKey is KSKHQDUXTUJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrFN5O3/c1-18-13-21(29)7-8-23(18)32-26-22(28(36)33-38-16-20-5-6-20)14-24-27(25(26)30)31-17-35(24)10-4-3-9-34-11-12-37-15-19(34)2/h7-8,13-14,17,19-20,32H,3-6,9-12,15-16H2,1-2H3,(H,33,36).

What are the key properties of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide?

6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide has a molecular weight of 588.52 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130241045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).