6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide

C20H19BrClFN4O2 — CID 130253063

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1cc2c(ncn2CC2CCOCC2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H19BrClFN4O2/c21-12-1-2-15(14(22)7-12)26-18-13(20(24)28)8-16-19(17(18)23)25-10-27(16)9-11-3-5-29-6-4-11/h1-2,7-8,10-11,26H,3-6,9H2,(H2,24,28)
InChIKeyDVAVDRFTIXPNLK-UHFFFAOYSA-N
MW481.75 g/mol
LogP4.86
Rot. Bonds5

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 130253063) has the molecular formula C20H19BrClFN4O2 and a molecular weight of 481.75 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
PubChem CID130253063
Molecular FormulaC20H19BrClFN4O2
Molecular Weight481.75 g/mol
Exact Mass480.04
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1cc2c(ncn2CC2CCOCC2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H19BrClFN4O2/c21-12-1-2-15(14(22)7-12)26-18-13(20(24)28)8-16-19(17(18)23)25-10-27(16)9-11-3-5-29-6-4-11/h1-2,7-8,10-11,26H,3-6,9H2,(H2,24,28)
InChIKeyDVAVDRFTIXPNLK-UHFFFAOYSA-N
XLogP4.86
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.75
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate
CID 87668138
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)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
CID 129042136
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide (CID 130253063) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide is NC(=O)c1cc2c(ncn2CC2CCOCC2)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is DVAVDRFTIXPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4O2/c21-12-1-2-15(14(22)7-12)26-18-13(20(24)28)8-16-19(17(18)23)25-10-27(16)9-11-3-5-29-6-4-11/h1-2,7-8,10-11,26H,3-6,9H2,(H2,24,28).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 481.75 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130253063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).