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

C23H20BrClN4O3 — CID 123953498

IUPAC4-[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
SMILESCOCC(C)n1c(Br)cc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C23H20BrClN4O3/c1-13(12-32-3)28-19(24)9-17-21(28)20(15-6-4-14(10-26)5-7-15)29(22(17)30)16-8-18(25)23(31)27(2)11-16/h4-9,11,13,20H,12H2,1-3H3
InChIKeyUVTSPZWFRFOGHT-UHFFFAOYSA-N
MW515.80 g/mol
LogP4.43
Rot. Bonds5

About 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

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 (PubChem CID 123953498) has the molecular formula C23H20BrClN4O3 and a molecular weight of 515.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123953498
Molecular FormulaC23H20BrClN4O3
Molecular Weight515.80 g/mol
Exact Mass514.04
IUPAC Name4-[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
SMILESCOCC(C)n1c(Br)cc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C23H20BrClN4O3/c1-13(12-32-3)28-19(24)9-17-21(28)20(15-6-4-14(10-26)5-7-15)29(22(17)30)16-8-18(25)23(31)27(2)11-16/h4-9,11,13,20H,12H2,1-3H3
InChIKeyUVTSPZWFRFOGHT-UHFFFAOYSA-N
XLogP4.43
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 86703153
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
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
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553378
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-2-(1-methyl-2-oxo-4-pyridinyl)-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553478
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrole-3-carbonitrile
CID 90058253
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
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1,3-dimethyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 86292000
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)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058440
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)n1c(Br)cc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O.
What is the InChIKey of 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?
The InChIKey is UVTSPZWFRFOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O3/c1-13(12-32-3)28-19(24)9-17-21(28)20(15-6-4-14(10-26)5-7-15)29(22(17)30)16-8-18(25)23(31)27(2)11-16/h4-9,11,13,20H,12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 515.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).