Bisegliptin
ethyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
Molecular Identity
Bisegliptin
ethyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID: 11688894
2D Structure
Properties
C18H26FN3O3
Molecular Formula
351.40
Molecular Weight
g/mol
351.1958
Exact Mass
Da
1.3
XLogP
Drug-like (Lipinski: < 5)
82.4
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
575
Complexity
SMILES
Canonical SMILES
SMILES: CCOC(=O)C12CCC(CC1)(CC2)NCC(=O)N3CC(CC3C#N)FIsomeric SMILES
SMILES: CCOC(=O)C12CCC(CC1)(CC2)NCC(=O)N3C[C@H](C[C@H]3C#N)FSynonyms(20)
Bisegliptin862501-61-9Bisegliptin [INN]UNII-9U5KQ79OK6bisegliptinabisegliptine9U5KQ79OK6KRP-104BISEGLIPTIN [WHO-DD]Ethyl 4-((2-((2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl)amino)bicyclo(2.2.2)octane-1-carboxylateethyl 4-((2-((2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl)amino)bicyclo[2.2.2]octane-1-carboxylate(2S,4S)-1-((N-(4-ETHOXYCARBONYLBICYCLO(2.2.2)OCT-1-YL)AMINO)ACETYL)-4-FLUOROPYRROLIDINE-2-CARBONITRILE2S,4S)-1-(2-((4-ETHOXYCARBONYLBICYCLO(2.2.2)OCT-1-YL)AMINO)ACETYL)-4-FLUOROPYRROLIDINE-2-CARBONITRILEBICYCLO(2.2.2)OCTANE-1-CARBOXYLIC ACID, 4-((2-((2S,4S)-2-CYANO-4-FLUORO-1-PYRROLIDINYL)-2-OXOETHYL)AMINO)-, ETHYL ESTERethyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
Data from PubChem (NCBI)
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