1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one

C19H15BrFN3O2 — CID 53379985

IUPAC1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESCOC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O
InChIInChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23)
InChIKeyYKQPQRBLSXJUSH-UHFFFAOYSA-N
MW416.25 g/mol
LogP4.47
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one

1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one (PubChem CID 53379985) has the molecular formula C19H15BrFN3O2 and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
PubChem CID53379985
Molecular FormulaC19H15BrFN3O2
Molecular Weight416.25 g/mol
Exact Mass415.03
IUPAC Name1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESCOC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O
InChIInChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23)
InChIKeyYKQPQRBLSXJUSH-UHFFFAOYSA-N
XLogP4.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
CID 155576652
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
CID 58229235
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 155371572
6-[2-(2,3-difluorophenyl)-4-methoxy-3-methylpyrrol-1-yl]-1H-benzimidazole
CID 140595106
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 155576679
N-(5-bromo-2-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 43582883
5-(3H-benzimidazol-5-yl)-6-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-dimethyl-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 155576689
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
CID 167271312
1-(3H-benzimidazol-5-yl)-5-(2-fluoro-4-propoxyphenyl)pyrrolidin-2-one
CID 58229090

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one (CID 53379985) is 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one is COC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The InChIKey is YKQPQRBLSXJUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one has a molecular weight of 416.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 53379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).