6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

C17H15BrF2N4O3 — CID 10288191

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IUPAC6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKeyACWZRVQXLIRSDF-UHFFFAOYSA-N
MW441.23 g/mol
LogP3.01
Rot. Bonds6

About 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 10288191) has the molecular formula C17H15BrF2N4O3 and a molecular weight of 441.23 g/mol. Its IUPAC name is 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
PubChem CID10288191
Molecular FormulaC17H15BrF2N4O3
Molecular Weight441.23 g/mol
Exact Mass440.03
IUPAC Name6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKeyACWZRVQXLIRSDF-UHFFFAOYSA-N
XLogP3.01
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 53.01
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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Related Compounds

Selumetinib
CID 10127622
Selumetinib Sulfate
CID 16214875
N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide
CID 147000322
5-(4-bromo-2-fluoroanilino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid
CID 21114161
1H-Benzimidazole-6-carboxylic acid, 5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-1-methyl-, methyl ester
CID 73775786
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 177378973
6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177378975
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177378976
6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177378977
7-fluoro-6-(2-fluoro-4-iodoanilino)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177378978
6-(4-cyclopentyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177641592
6-(4-bromo-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177641619

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (CID 10288191) is 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21.
What is the InChIKey of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ACWZRVQXLIRSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26).
What are the key properties of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 441.23 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 10288191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).