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Chemical structure of Seltorexant hydrochloride

GC61273

Seltorexant hydrochloride

Also known as [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;hydrochloride

Seltorexant hydrochloride (JNJ-42847922 hydrochloride) is an orally active, high-affinity, and selective OX2R antagonist (pKi values of 8·0 and 8·1 for human and rat OX2R)

ChemicalCAS1293284-49-7MW443.91FormulaC21H23ClFN7O
CAS number
1293284-49-7
Molecular weight
443.91
Formula
C21H23ClFN7O
Solubility
DMSO： 83·33 mg/mL (187·72 mM)
InChIKey
LILZQJZQERNISU-UHFFFAOYSA-N
Catalogue number
GC61273
Brand
GLPBIO
Computed properties PubChem CID 118522230 · TPSA 80 Ų · H-bond donors 1 · H-bond acceptors 7
TPSA
80 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
3
Heavy atoms
31

SMILES CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C.Cl

Computed descriptors from PubChem (CID 118522230), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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