ethyl (3S,4S)-5-[(4-bromophenyl)amino]-2-cyano-3-(2-fluorophenyl)-5-oxidanylidene-4-pyridin-1-ium-1-yl-pentanoate

Systemtic Name: ethyl (3S,4S)-5-[(4-bromophenyl)amino]-2-cyano-3-(2-fluorophenyl)-5-oxidanylidene-4-pyridin-1-ium-1-yl-pentanoate Openeye Name: ethyl (3S,4S)-5-(4-bromoanilino)-2-cyano-3-(2-fluorophenyl)-5-oxo-4-pyridin-1-ium-1-yl-pentanoate CAS Name: (3S,4S)-5-(4-bromoanilino)-2-cyano-3-(2-fluorophenyl)-5-oxo-4-(1-pyridin-1-iumyl)pentanoic acid ethyl ester IUPAC Name: ethyl (3S,4S)-5-(4-bromoanilino)-2-cyano-3-(2-fluorophenyl)-5-oxo-4-pyridin-1-ium-1-ylpentanoate Traditional Name: (3S,4S)-5-(4-bromoanilino)-2-cyano-3-(2-fluorophenyl)-5-keto-4-pyridin-1-ium-1-yl-valeric acid ethyl ester Formula: C25H22BrFN3O3+ MolecularWeight: 511.362883

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C#N)C(C1=CC=CC=C1F)C(C(=O)NC2=CC=C(C=C2)Br)[N+]3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C(C#N)[C@@H](C1=CC=CC=C1F)[C@@H](C(=O)NC2=CC=C(C=C2)Br)[N+]3=CC=CC=C3

InChI

InChI=1S/C25H21BrFN3O3/c1-2-33-25(32)20(16-28)22(19-8-4-5-9-21(19)27)23(30-14-6-3-7-15-30)24(31)29-18-12-10-17(26)11-13-18/h3-15,20,22-23H,2H2,1H3/p+1/t20?,22-,23+/m1/s1