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Chemical structure of Orvepitant maleate

GC63131

Orvepitant maleate

Also known as (2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(Z)-but-2-enedioic acid

Orvepitant maleate (GW823296 maleate) is potent, selective, orally active and well-tolerated neurokinin-1 receptor (NK-1) antagonist with a pKi of 10·2 for human neurokinin-1 receptor

ChemicalCAS579475-24-4MW744.7FormulaC35H39F7N4O6
CAS number
579475-24-4
Molecular weight
744.7
Formula
C35H39F7N4O6
Solubility
DMSO ： 30 mg/mL (40·28 mM; Need ultrasonic)
InChIKey
IPACOHTZCSBGBV-WUXDIRCFSA-N
Catalogue number
GC63131
Brand
GLPBIO
Computed properties PubChem CID 44225656 · TPSA 122 Ų · H-bond donors 2 · H-bond acceptors 14
TPSA
122 Ų
H-bond donors
2
H-bond acceptors
14
Rotatable bonds
6
Heavy atoms
52

SMILES CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O.C(=C\C(=O)O)\C(=O)O

Computed descriptors from PubChem (CID 44225656), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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