6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

C23H18BrClF2N4O3 — CID 11489746

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C23H18BrClF2N4O3/c24-14-3-6-18(17(25)9-14)29-21-16(23(33)30-34-8-7-32)10-19-22(20(21)27)28-12-31(19)11-13-1-4-15(26)5-2-13/h1-6,9-10,12,29,32H,7-8,11H2,(H,30,33)
InChIKeyINGIFPKCSHEVDQ-UHFFFAOYSA-N
MW551.78 g/mol
LogP5.18
Rot. Bonds8

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 11489746) has the molecular formula C23H18BrClF2N4O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID11489746
Molecular FormulaC23H18BrClF2N4O3
Molecular Weight551.78 g/mol
Exact Mass550.02
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C23H18BrClF2N4O3/c24-14-3-6-18(17(25)9-14)29-21-16(23(33)30-34-8-7-32)10-19-22(20(21)27)28-12-31(19)11-13-1-4-15(26)5-2-13/h1-6,9-10,12,29,32H,7-8,11H2,(H,30,33)
InChIKeyINGIFPKCSHEVDQ-UHFFFAOYSA-N
XLogP5.18
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 11489746) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is O=C(NOCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is INGIFPKCSHEVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF2N4O3/c24-14-3-6-18(17(25)9-14)29-21-16(23(33)30-34-8-7-32)10-19-22(20(21)27)28-12-31(19)11-13-1-4-15(26)5-2-13/h1-6,9-10,12,29,32H,7-8,11H2,(H,30,33).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 551.78 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 11489746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).