2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

C21H17BrCl2FN3O2 — CID 123780115

IUPAC2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOCC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H17BrCl2FN3O2/c1-11(10-30-2)27-19-17(26-21(27)22)20(29)28(14-7-8-16(25)15(24)9-14)18(19)12-3-5-13(23)6-4-12/h3-9,11,18H,10H2,1-2H3
InChIKeyHEXOXTXOGHANSL-UHFFFAOYSA-N
MW513.19 g/mol
LogP6.05
Rot. Bonds5

About 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 123780115) has the molecular formula C21H17BrCl2FN3O2 and a molecular weight of 513.19 g/mol. Its IUPAC name is 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID123780115
Molecular FormulaC21H17BrCl2FN3O2
Molecular Weight513.19 g/mol
Exact Mass510.99
IUPAC Name2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOCC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H17BrCl2FN3O2/c1-11(10-30-2)27-19-17(26-21(27)22)20(29)28(14-7-8-16(25)15(24)9-14)18(19)12-3-5-13(23)6-4-12/h3-9,11,18H,10H2,1-2H3
InChIKeyHEXOXTXOGHANSL-UHFFFAOYSA-N
XLogP6.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.19
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665529
5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301312
2-bromo-5-[3-chloro-2-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 138657371
4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)-4-oxo-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 123953498
2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 121282696
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108678764
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-(1-hydroxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 134186810
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301305
4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
CID 122509315
2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108717778
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665549

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (CID 123780115) is 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is COCC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is HEXOXTXOGHANSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2FN3O2/c1-11(10-30-2)27-19-17(26-21(27)22)20(29)28(14-7-8-16(25)15(24)9-14)18(19)12-3-5-13(23)6-4-12/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 513.19 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 123780115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).