4-[3-[3,5-bis(oxidanylidene)-2-(pyridin-4-ylmethylcarbamoyl)-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid

Systemtic Name: 4-[3-[3,5-bis(oxidanylidene)-2-(pyridin-4-ylmethylcarbamoyl)-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid Openeye Name: 4-[3-[3,5-dioxo-2-(4-pyridylmethylcarbamoyl)-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid CAS Name: 4-[3-[3,5-dioxo-2-[oxo-(pyridin-4-ylmethylamino)methyl]-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid IUPAC Name: 4-[3-[3,5-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid Traditional Name: 4-[3-[3,5-diketo-2-(4-pyridylmethylcarbamoyl)-2H-pyrazin-4-yl]prop-2-ynyl]benzoic acid Formula: C21H16N4O5 MolecularWeight: 404.37554

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC#CN2C(=O)C=NC(C2=O)C(=O)NCC3=CC=NC=C3)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CC#CN2C(=O)C=NC(C2=O)C(=O)NCC3=CC=NC=C3)C(=O)O

InChI

InChI=1S/C21H16N4O5/c26-17-13-23-18(19(27)24-12-15-7-9-22-10-8-15)20(28)25(17)11-1-2-14-3-5-16(6-4-14)21(29)30/h3-10,13,18H,2,12H2,(H,24,27)(H,29,30)