1452539-75-1
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Molecular Identity
1452539-75-1
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID: 86278359
2D Structure
Properties
C21H22FN7O
Molecular Formula
407.40
Molecular Weight
g/mol
407.1870
Exact Mass
Da
2.8
XLogP
Drug-like (Lipinski: < 5)
80
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
7
H-Bond Acceptors
608
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
1452539-75-1AIS8N3O50BDTXSID2013361252-(4,6-Dimethylpyrimidin-2-yl)-5-((2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)carbonyl)octahydropyrrolo(3,4-C)pyrroleMethanone, ((3aR,6aS)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-C)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)-, rel-Methanone, ((3aR,6aS)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)-seltorexantumRefChem:182335DTXCID7017662502-((3aR,6aS)-5-(2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl)-octahydropyrrolo(3,4-c)pyrrol-2-yl)-4,6-dimethylpyrimidine(2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo(3,4-c)pyrrol-5-yl)-(2-fluoro-6-(triazol-2-yl)phenyl)methanoneJNJ-42847922SeltorexantMethanone, (5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-C)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)-Seltorexant [USAN]
Data from PubChem (NCBI)
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