5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one

C17H10BrClF3N3O2 — CID 170750732

IUPAC5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
SMILESO=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(ncn3CC(F)F)c21
InChIInChI=1S/C17H10BrClF3N3O2/c18-9-4-11-15(23-6-25(11)5-12(21)22)13-14(9)17(27,24-16(13)26)8-3-7(20)1-2-10(8)19/h1-4,6,12,27H,5H2,(H,24,26)
InChIKeyGVENUHVZAAMOIR-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.79
Rot. Bonds3

About 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one

5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one (PubChem CID 170750732) has the molecular formula C17H10BrClF3N3O2 and a molecular weight of 460.64 g/mol. Its IUPAC name is 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one.

Molecular Properties

Compound Name5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
PubChem CID170750732
Molecular FormulaC17H10BrClF3N3O2
Molecular Weight460.64 g/mol
Exact Mass458.96
IUPAC Name5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
SMILESO=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(ncn3CC(F)F)c21
InChIInChI=1S/C17H10BrClF3N3O2/c18-9-4-11-15(23-6-25(11)5-12(21)22)13-14(9)17(27,24-16(13)26)8-3-7(20)1-2-10(8)19/h1-4,6,12,27H,5H2,(H,24,26)
InChIKeyGVENUHVZAAMOIR-UHFFFAOYSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
CID 170750101
4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid
CID 177252372
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750478
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
CID 170750455
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 175994748
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750884
6,8-dichloro-3-[2-(4-fluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 4132185
6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
CID 51338339
N-(3-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one?
The IUPAC name of 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one (CID 170750732) is 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one.
What is the SMILES notation for 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one?
The canonical SMILES for 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one is O=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(ncn3CC(F)F)c21.
What is the InChIKey of 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one?
The InChIKey is GVENUHVZAAMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF3N3O2/c18-9-4-11-15(23-6-25(11)5-12(21)22)13-14(9)17(27,24-16(13)26)8-3-7(20)1-2-10(8)19/h1-4,6,12,27H,5H2,(H,24,26).
What are the key properties of 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one?
5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one has a molecular weight of 460.64 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one is sourced from PubChem (CID 170750732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).