6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide

C17H17BrClFN4O3 — CID 88995192

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
SMILESCN1CNc2c1cc(C(=O)NOCCO)c(Nc1ccc(Br)cc1Cl)c2F
InChIInChI=1S/C17H17BrClFN4O3/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/h2-3,6-7,21-22,25H,4-5,8H2,1H3,(H,23,26)
InChIKeyLBZMSOAJFIZRLZ-UHFFFAOYSA-N
MW459.70 g/mol
LogP3.46
Rot. Bonds6

About 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide (PubChem CID 88995192) has the molecular formula C17H17BrClFN4O3 and a molecular weight of 459.70 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
PubChem CID88995192
Molecular FormulaC17H17BrClFN4O3
Molecular Weight459.70 g/mol
Exact Mass458.02
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
SMILESCN1CNc2c1cc(C(=O)NOCCO)c(Nc1ccc(Br)cc1Cl)c2F
InChIInChI=1S/C17H17BrClFN4O3/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/h2-3,6-7,21-22,25H,4-5,8H2,1H3,(H,23,26)
InChIKeyLBZMSOAJFIZRLZ-UHFFFAOYSA-N
XLogP3.46
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 53.46
H-Bond Donors ≤ 54
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

6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
CID 155220776
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 86599018
3-chloro-7-(2,4-dichloroanilino)-8-fluoro-N-(2-hydroxyethoxy)imidazo[1,2-a]pyridine-6-carboxamide
CID 58886667
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
4-bromo-N-(2-hydroxyethoxy)-2-methylbenzamide
CID 165437737

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide (CID 88995192) is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide is CN1CNc2c1cc(C(=O)NOCCO)c(Nc1ccc(Br)cc1Cl)c2F.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide?
The InChIKey is LBZMSOAJFIZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFN4O3/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/h2-3,6-7,21-22,25H,4-5,8H2,1H3,(H,23,26).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide has a molecular weight of 459.70 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 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-methyl-1,2-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 88995192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).