diethyl 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxidanylidene-ethyl]-4-sulfanyl-piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate hydrochloride

Systemtic Name: diethyl 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxidanylidene-ethyl]-4-sulfanyl-piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate hydrochloride Openeye Name: diethyl 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4-sulfanyl-3-piperidylidene]methyl]pyrazol-1-yl]butanedioate hydrochloride CAS Name: 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]methyl]-1-pyrazolyl]butanedioic acid diethyl ester hydrochloride IUPAC Name: diethyl 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate hydrochloride Traditional Name: 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-keto-ethyl]-4-mercapto-3-piperidylidene]methyl]pyrazol-1-yl]succinic acid diethyl ester hydrochloride Formula: C28H35ClFN3O5S MolecularWeight: 580.111003

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C(=O)OCC)N1C=CC(=N1)C=C2CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

Isomeric SMILES

CCOC(=O)CC(C(=O)OCC)N1C=CC(=N1)/C=C/2\CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

InChI

InChI=1S/C28H34FN3O5S.ClH/c1-3-36-25(33)16-23(28(35)37-4-2)32-14-11-20(30-32)15-19-17-31(13-12-24(19)38)26(27(34)18-9-10-18)21-7-5-6-8-22(21)29;/h5-8,11,14-15,18,23-24,26,38H,3-4,9-10,12-13,16-17H2,1-2H3;1H/b19-15+;