6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide

C23H19BrClFN4O3 — CID 58324279

IUPAC6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2c(ncn2Cc2ccccn2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C23H19BrClFN4O3/c24-15-5-4-14(19(25)10-15)9-17-18(23(32)29-33-8-7-31)11-20-22(21(17)26)28-13-30(20)12-16-3-1-2-6-27-16/h1-6,10-11,13,31H,7-9,12H2,(H,29,32)
InChIKeyFPATTXUZDFERCE-UHFFFAOYSA-N
MW533.79 g/mol
LogP4.28
Rot. Bonds8

About 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide

6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 58324279) has the molecular formula C23H19BrClFN4O3 and a molecular weight of 533.79 g/mol. Its IUPAC name is 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID58324279
Molecular FormulaC23H19BrClFN4O3
Molecular Weight533.79 g/mol
Exact Mass532.03
IUPAC Name6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2c(ncn2Cc2ccccn2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C23H19BrClFN4O3/c24-15-5-4-14(19(25)10-15)9-17-18(23(32)29-33-8-7-31)11-20-22(21(17)26)28-13-30(20)12-16-3-1-2-6-27-16/h1-6,10-11,13,31H,7-9,12H2,(H,29,32)
InChIKeyFPATTXUZDFERCE-UHFFFAOYSA-N
XLogP4.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.79
LogP ≤ 54.28
H-Bond Donors ≤ 52
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-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide (CID 58324279) is 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide is O=C(NOCCO)c1cc2c(ncn2Cc2ccccn2)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is FPATTXUZDFERCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN4O3/c24-15-5-4-14(19(25)10-15)9-17-18(23(32)29-33-8-7-31)11-20-22(21(17)26)28-13-30(20)12-16-3-1-2-6-27-16/h1-6,10-11,13,31H,7-9,12H2,(H,29,32).
What are the key properties of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 533.79 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58324279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).