2-azanyl-3-[6-[[8-(trifluoromethyl)isoquinolin-4-yl]sulfanylmethyl]pyridin-2-yl]propanoic acid

Systemtic Name: 2-azanyl-3-[6-[[8-(trifluoromethyl)isoquinolin-4-yl]sulfanylmethyl]pyridin-2-yl]propanoic acid Openeye Name: 2-amino-3-[6-[[8-(trifluoromethyl)-4-isoquinolyl]sulfanylmethyl]-2-pyridyl]propanoic acid CAS Name: 2-amino-3-[6-[[[8-(trifluoromethyl)-4-isoquinolinyl]thio]methyl]-2-pyridinyl]propanoic acid IUPAC Name: 2-amino-3-[6-[[8-(trifluoromethyl)isoquinolin-4-yl]sulfanylmethyl]pyridin-2-yl]propanoic acid Traditional Name: 2-amino-3-[6-[[[8-(trifluoromethyl)-4-isoquinolyl]thio]methyl]-2-pyridyl]propionic acid Formula: C19H16F3N3O2S MolecularWeight: 407.40945

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=NC(=C1)CSC2=C3C=CC=C(C3=CN=C2)C(F)(F)F)CC(C(=O)O)N

Isomeric SMILES

C1=CC(=NC(=C1)CSC2=C3C=CC=C(C3=CN=C2)C(F)(F)F)CC(C(=O)O)N

InChI

InChI=1S/C19H16F3N3O2S/c20-19(21,22)15-6-2-5-13-14(15)8-24-9-17(13)28-10-12-4-1-3-11(25-12)7-16(23)18(26)27/h1-6,8-9,16H,7,10,23H2,(H,26,27)