2-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid

Systemtic Name: 2-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Openeye Name: 2-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid CAS Name: 2-[5-(1-azepanylamino)-4-cyano-3-(trifluoromethyl)-1-pyrazolyl]-3-pyridinesulfonic acid IUPAC Name: 2-[5-(azepan-1-ylamino)-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Traditional Name: 2-[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=C(C=CC=N3)S(=O)(=O)O)C(F)(F)F)C#N

Isomeric SMILES

C1CCCN(CC1)NC2=C(C(=NN2C3=C(C=CC=N3)S(=O)(=O)O)C(F)(F)F)C#N

InChI

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