6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane

C25H29BrClFN4O4 — CID 143014359

IUPAC6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
SMILESCCC1OCCO1.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CCC3)cc21
InChIInChI=1S/C20H19BrClFN4O2.C5H10O2/c1-27-10-24-19-16(27)8-13(20(28)26-29-9-11-3-2-4-11)18(17(19)23)25-15-6-5-12(21)7-14(15)22;1-2-5-6-3-4-7-5/h5-8,10-11,25H,2-4,9H2,1H3,(H,26,28);5H,2-4H2,1H3
InChIKeyZLMLCBKCLDNAKR-UHFFFAOYSA-N
MW583.89 g/mol
LogP6.10
Rot. Bonds7

About 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane

6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane (PubChem CID 143014359) has the molecular formula C25H29BrClFN4O4 and a molecular weight of 583.89 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
PubChem CID143014359
Molecular FormulaC25H29BrClFN4O4
Molecular Weight583.89 g/mol
Exact Mass582.10
IUPAC Name6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
SMILESCCC1OCCO1.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CCC3)cc21
InChIInChI=1S/C20H19BrClFN4O2.C5H10O2/c1-27-10-24-19-16(27)8-13(20(28)26-29-9-11-3-2-4-11)18(17(19)23)25-15-6-5-12(21)7-14(15)22;1-2-5-6-3-4-7-5/h5-8,10-11,25H,2-4,9H2,1H3,(H,26,28);5H,2-4H2,1H3
InChIKeyZLMLCBKCLDNAKR-UHFFFAOYSA-N
XLogP6.10
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.89
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
CID 142808181
CID 142808181
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-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
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-(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)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
CID 129042136
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 86599018

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane (CID 143014359) is 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane is CCC1OCCO1.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CCC3)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane?
The InChIKey is ZLMLCBKCLDNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4O2.C5H10O2/c1-27-10-24-19-16(27)8-13(20(28)26-29-9-11-3-2-4-11)18(17(19)23)25-15-6-5-12(21)7-14(15)22;1-2-5-6-3-4-7-5/h5-8,10-11,25H,2-4,9H2,1H3,(H,26,28);5H,2-4H2,1H3.
What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane?
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane has a molecular weight of 583.89 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane is sourced from PubChem (CID 143014359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).