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

C27H25BrCl2N4O3 — CID 138657371

IUPAC2-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
SMILESCOc1ccc(CN2C=C(N3C(=O)c4nc(Br)n(C(C)C)c4C3c3ccc(Cl)cc3)C=C(Cl)C2O)cc1
InChIInChI=1S/C27H25BrCl2N4O3/c1-15(2)33-24-22(31-27(33)28)26(36)34(23(24)17-6-8-18(29)9-7-17)19-12-21(30)25(35)32(14-19)13-16-4-10-20(37-3)11-5-16/h4-12,14-15,23,25,35H,13H2,1-3H3
InChIKeyJNXSWEFRCBBJJB-UHFFFAOYSA-N
MW604.33 g/mol
LogP6.23
Rot. Bonds6

About 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

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 (PubChem CID 138657371) has the molecular formula C27H25BrCl2N4O3 and a molecular weight of 604.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138657371
Molecular FormulaC27H25BrCl2N4O3
Molecular Weight604.33 g/mol
Exact Mass602.05
IUPAC Name2-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
SMILESCOc1ccc(CN2C=C(N3C(=O)c4nc(Br)n(C(C)C)c4C3c3ccc(Cl)cc3)C=C(Cl)C2O)cc1
InChIInChI=1S/C27H25BrCl2N4O3/c1-15(2)33-24-22(31-27(33)28)26(36)34(23(24)17-6-8-18(29)9-7-17)19-12-21(30)25(35)32(14-19)13-16-4-10-20(37-3)11-5-16/h4-12,14-15,23,25,35H,13H2,1-3H3
InChIKeyJNXSWEFRCBBJJB-UHFFFAOYSA-N
XLogP6.23
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.33
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
CID 86766923
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
(4S)-5-(5-chloro-1-methyl-2-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 137137008
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567123
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865
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
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-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(6-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C=C(N3C(=O)c4nc(Br)n(C(C)C)c4C3c3ccc(Cl)cc3)C=C(Cl)C2O)cc1.
What is the InChIKey of 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?
The InChIKey is JNXSWEFRCBBJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N4O3/c1-15(2)33-24-22(31-27(33)28)26(36)34(23(24)17-6-8-18(29)9-7-17)19-12-21(30)25(35)32(14-19)13-16-4-10-20(37-3)11-5-16/h4-12,14-15,23,25,35H,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 604.33 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138657371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).