6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide

C21H21BrClFN4O2 — CID 59792638

IUPAC6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
SMILESCCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C21H21BrClFN4O2/c1-2-7-28-11-25-20-17(28)9-14(21(29)27-30-10-12-3-4-12)19(18(20)24)26-16-6-5-13(22)8-15(16)23/h5-6,8-9,11-12,26H,2-4,7,10H2,1H3,(H,27,29)
InChIKeyYMQUQQCJYOMWDF-UHFFFAOYSA-N
MW495.78 g/mol
LogP5.82
Rot. Bonds8

About 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide (PubChem CID 59792638) has the molecular formula C21H21BrClFN4O2 and a molecular weight of 495.78 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
PubChem CID59792638
Molecular FormulaC21H21BrClFN4O2
Molecular Weight495.78 g/mol
Exact Mass494.05
IUPAC Name6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
SMILESCCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C21H21BrClFN4O2/c1-2-7-28-11-25-20-17(28)9-14(21(29)27-30-10-12-3-4-12)19(18(20)24)26-16-6-5-13(22)8-15(16)23/h5-6,8-9,11-12,26H,2-4,7,10H2,1H3,(H,27,29)
InChIKeyYMQUQQCJYOMWDF-UHFFFAOYSA-N
XLogP5.82
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
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)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
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)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
CID 129042136
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
CID 142808181
CID 142808181
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide (CID 59792638) is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide is CCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide?
The InChIKey is YMQUQQCJYOMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN4O2/c1-2-7-28-11-25-20-17(28)9-14(21(29)27-30-10-12-3-4-12)19(18(20)24)26-16-6-5-13(22)8-15(16)23/h5-6,8-9,11-12,26H,2-4,7,10H2,1H3,(H,27,29).
What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide has a molecular weight of 495.78 g/mol, XLogP of 5.82, 8 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)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 59792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).