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

C17H15BrClFN4O3 — CID 10127622

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIInChI=1S/C17H15BrClFN4O3/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)
InChIKeyCYOHGALHFOKKQC-UHFFFAOYSA-N
MW457.69 g/mol
LogP3.53
Rot. Bonds6

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

6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 10127622) has the molecular formula C17H15BrClFN4O3 and a molecular weight of 457.69 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
PubChem CID10127622
Molecular FormulaC17H15BrClFN4O3
Molecular Weight457.69 g/mol
Exact Mass456.00
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIInChI=1S/C17H15BrClFN4O3/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)
InChIKeyCYOHGALHFOKKQC-UHFFFAOYSA-N
XLogP3.53
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 53.53
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

Binimetinib
CID 10288191
Selumetinib Sulfate
CID 16214875
N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide
CID 147000322
6-(4-bromo-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177641619
6-(4-bromo-2-fluoroanilino)-3-[[2-chloro-3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177641628
3-[[2-chloro-3-(ethylsulfamoylamino)phenyl]methyl]-6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177641920
6-(4-bromo-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177642201
3-[[2-chloro-3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177642218
3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177642994
6-(4-bromo-2-fluoroanilino)-3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177644183
3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-7-fluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 177644834
6-(4-Bromo-2-fluoro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
CID 139593402

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide (CID 10127622) is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is CYOHGALHFOKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN4O3/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-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 457.69 g/mol, XLogP of 3.53, 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-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 10127622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).