5-[2-[[2-(6-azanyl-5-cyano-pyridin-3-yl)-2-oxidanyl-ethyl]amino]propyl]-1-[[4-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

Systemtic Name: 5-[2-[[2-(6-azanyl-5-cyano-pyridin-3-yl)-2-oxidanyl-ethyl]amino]propyl]-1-[[4-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid Openeye Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridyl)-2-hydroxy-ethyl]amino]propyl]-1-[[4-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid CAS Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfonylmethylamino)phenyl]methyl]-2-indolecarboxylic acid IUPAC Name: 5-[2-[[2-(6-amino-5-cyanopyridin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid Traditional Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridyl)-2-hydroxy-ethyl]amino]propyl]-1-[4-(triflylmethylamino)benzyl]indole-2-carboxylic acid Formula: C29H29F3N6O5S MolecularWeight: 630.63797

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=CC=C(C=C3)NCS(=O)(=O)C(F)(F)F)NCC(C4=CN=C(C(=C4)C#N)N)O

Isomeric SMILES

CC(CC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=CC=C(C=C3)NCS(=O)(=O)C(F)(F)F)NCC(C4=CN=C(C(=C4)C#N)N)O

InChI

InChI=1S/C29H29F3N6O5S/c1-17(35-14-26(39)22-10-21(12-33)27(34)36-13-22)8-19-4-7-24-20(9-19)11-25(28(40)41)38(24)15-18-2-5-23(6-3-18)37-16-44(42,43)29(30,31)32/h2-7,9-11,13,17,26,35,37,39H,8,14-16H2,1H3,(H2,34,36)(H,40,41)