[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxidanylidene-ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

Systemtic Name: [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxidanylidene-ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate Openeye Name: [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-pyrrol-2-yl]amino]-2-oxo-ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate CAS Name: 1-(2-pyrimidinyl)-2-piperidinecarboxylic acid [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-2-pyrrolyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate Traditional Name: 1-(2-pyrimidyl)pipecolinic acid [2-[[3-cyano-1-(4-fluorobenzyl)-4,5-dimethyl-pyrrol-2-yl]amino]-2-keto-ethyl] ester Formula: C26H27FN6O3 MolecularWeight: 490.529383

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C1C#N)NC(=O)COC(=O)C2CCCCN2C3=NC=CC=N3)CC4=CC=C(C=C4)F)C

Isomeric SMILES

CC1=C(N(C(=C1C#N)NC(=O)COC(=O)C2CCCCN2C3=NC=CC=N3)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C26H27FN6O3/c1-17-18(2)33(15-19-7-9-20(27)10-8-19)24(21(17)14-28)31-23(34)16-36-25(35)22-6-3-4-13-32(22)26-29-11-5-12-30-26/h5,7-12,22H,3-4,6,13,15-16H2,1-2H3,(H,31,34)