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

C18H16BrF2N3O3 — CID 148792265

IUPAC6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C18H16BrF2N3O3/c1-24-9-22-17-15(24)8-13(18(26)23-27-5-4-25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9,25H,4-6H2,1H3,(H,23,26)
InChIKeyOMKBRMMKZQSQOY-UHFFFAOYSA-N
MW440.24 g/mol
LogP2.86
Rot. Bonds6

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

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 148792265) has the molecular formula C18H16BrF2N3O3 and a molecular weight of 440.24 g/mol. Its IUPAC name is 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
PubChem CID148792265
Molecular FormulaC18H16BrF2N3O3
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C18H16BrF2N3O3/c1-24-9-22-17-15(24)8-13(18(26)23-27-5-4-25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9,25H,4-6H2,1H3,(H,23,26)
InChIKeyOMKBRMMKZQSQOY-UHFFFAOYSA-N
XLogP2.86
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
CID 160697352
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 58368273
7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 154071676
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 161225692
CID 174073898
CID 174073898
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 86599018

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (CID 148792265) is 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21.
What is the InChIKey of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is OMKBRMMKZQSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N3O3/c1-24-9-22-17-15(24)8-13(18(26)23-27-5-4-25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9,25H,4-6H2,1H3,(H,23,26).
What are the key properties of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 440.24 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 148792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).