6-[4-[[2-[(5S)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-4-methyl-piperidin-1-yl]pyridine-3-carboxylic acid

Systemtic Name: 6-[4-[[2-[(5S)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-4-methyl-piperidin-1-yl]pyridine-3-carboxylic acid Openeye Name: 6-[4-[[2-[(5S)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-1-piperidyl]pyridine-3-carboxylic acid CAS Name: 6-[4-[[2-[(5S)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[4-[[2-[(5S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carboxylic acid Traditional Name: 6-[4-[[2-[(5S)-2-cyano-5-ethynyl-pyrrolidino]-2-keto-ethyl]amino]-4-methyl-piperidino]nicotinic acid Formula: C21H25N5O3 MolecularWeight: 395.4549

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCN(CC1)C2=NC=C(C=C2)C(=O)O)NCC(=O)N3C(CCC3C#N)C#C

Isomeric SMILES

CC1(CCN(CC1)C2=NC=C(C=C2)C(=O)O)NCC(=O)N3[C@@H](CCC3C#N)C#C

InChI

InChI=1S/C21H25N5O3/c1-3-16-5-6-17(12-22)26(16)19(27)14-24-21(2)8-10-25(11-9-21)18-7-4-15(13-23-18)20(28)29/h1,4,7,13,16-17,24H,5-6,8-11,14H2,2H3,(H,28,29)/t16-,17?/m1/s1