Retagliptin
methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
Molecular Identity
Retagliptin
methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID: 44193830
2D Structure
Properties
C19H18F6N4O3
Molecular Formula
464.40
Molecular Weight
g/mol
464.1283
Exact Mass
Da
1.5
XLogP
Drug-like (Lipinski: < 5)
90.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
698
Complexity
SMILES
Canonical SMILES
SMILES: COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)CC(CC3=CC(=C(C=C3F)F)F)NIsomeric SMILES
SMILES: COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NSynonyms(20)
Retagliptin1174122-54-3SP-2086SP2086328C4R3P9LUNII-328C4R3P9Lmethyl 7-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-1-carboxylatemethyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylateRefChem:178964Imidazo[1,5-a]pyrazine-1-carboxylic acid, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl estermethyl (R)-7-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylatemethyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylateMethyl 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)imidazo[1,5-a]pyrazine-1-carboxylateRetagliptin [WHO-DD]SCHEMBL193599
Data from PubChem (NCBI)
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