2-[4-[[[3-(2-cyanoethanoylamino)-4-methyl-pyridin-2-yl]amino]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[[3-(2-cyanoethanoylamino)-4-methyl-pyridin-2-yl]amino]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridyl]amino]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[[3-[(2-cyano-1-oxoethyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methylpyridin-2-yl]amino]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridyl]amino]methyl]phenyl]benzoic acid Formula: C23H20N4O3 MolecularWeight: 400.4299

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)NC(=O)CC#N

Isomeric SMILES

CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)NC(=O)CC#N

InChI

InChI=1S/C23H20N4O3/c1-15-11-13-25-22(21(15)27-20(28)10-12-24)26-14-16-6-8-17(9-7-16)18-4-2-3-5-19(18)23(29)30/h2-9,11,13H,10,14H2,1H3,(H,25,26)(H,27,28)(H,29,30)