4-[5-(3-Chloro-2-fluoro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile

HCID 72204033

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Basic information

Standard SMILES: COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
InChIKey: BYRJUTKQELDTHA-UHFFFAOYSA-N
Molecular formula: C28H23ClFN5O3
Average molar mass: 532 g/mol
Monoisotopic mass: 531.1473455

Names & identifiers

Preferred name: 4-[5-(3-Chloro-2-fluoro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile
IUPAC: 4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

Names & synonyms

CHEMBL3909112SCHEMBL15535694BYRJUTKQELDTHA-UHFFFAOYSA-NBDBM236289US9365576, 424-[5-(3-Chloro-2-fluoro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile

Database identifiers

PubChem CID: 72204033
ChEMBL: CHEMBL3909112

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 93.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 38
Formal charge: 0
Complexity: 895

Related reactions

1 records

New reaction record

HRID 2204365As productuspto-grants-2016_06

Compound notes

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