6-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid

Systemtic Name: 6-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Openeye Name: 6-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid CAS Name: 6-[5-(1-azepanylamino)-4-cyano-3-(trifluoromethyl)-1-pyrazolyl]-3-pyridinesulfonic acid IUPAC Name: 6-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Traditional Name: 6-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Formula: C16H17F3N6O3S MolecularWeight: 430.40479

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)NC2=C(C(=NN2C3=NC=C(C=C3)S(=O)(=O)O)C(F)(F)F)C#N

Isomeric SMILES

C1CCCN(CC1)NC2=C(C(=NN2C3=NC=C(C=C3)S(=O)(=O)O)C(F)(F)F)C#N

InChI

InChI=1S/C16H17F3N6O3S/c17-16(18,19)14-12(9-20)15(23-24-7-3-1-2-4-8-24)25(22-14)13-6-5-11(10-21-13)29(26,27)28/h5-6,10,23H,1-4,7-8H2,(H,26,27,28)