Vitas-M small molecule compound
1-{2-[(7E)-7-(4-ethoxybenzylidene)-3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-oxoethyl}-5-(pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Catalog ID
STL176562
SMILES CCOc1ccc(cc1)C1N(N=C2C1CCC/C/2=C\c1ccc(cc1)OCC)C(=O)CN1N=NC2C1C(=O)N(C2=O)c1c(F)c(F)c(c(c1F)F)F
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C36H31F5N6O5 MW 722.67 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H31F5N6O5/c1-3-51-21-12-8-18(9-13-21)16-20-6-5-7-23-30(20)43-47(32(23)19-10-14-22(15-11-19)52-4-2)24(48)17-45-34-31(42-44-45)35(49)46(36(34)50)33-28(40)26(38)25(37)27(39)29(33)41/h8-16,23,31-32,34H,3-7,17H2,1-2H3/b20-16+InChIKey
HNFIDMSOJIJCOY-CAPFRKAQSA-NSynonyms
1025310-17-11(2((7E)7(4ethoxybenzylidene)3(4ethoxyphenyl)33a4567hexahydro2Hindazol2yl)2oxoethyl)5(pentafluorophenyl)3a6adihydropyrrolo(34d)(123)triazole46(1H5H)dione
1025310171
3(2((7E)3(4ethoxyphenyl)7((4ethoxyphenyl)methylidene)3a456tetrahydro3Hindazol2yl)2oxoethyl)5(23456pentafluorophenyl)3a6adihydropyrrolo(34d)triazole46dione
CCOC1=CC=C(C=C1)C=C2CCCC3C2=NN(C3C4=CC=C(C=C4)OCC)C(=O)CN5C6C(C(=O)N(C6=O)C7=C(C(=C(C(=C7F)F)F)F)F)N=N5
CCOc1ccc(cc1)C1N(N=C2C1CCCC2=Cc1ccc(cc1)OCC)C(=O)CN1N=NC2C1C(=O)N(C2=O)c1c(F)c(F)c(c(c1F)F)F
InChI=1SC36H31F5N6O5c13512112818(91321)16206572330(20)4347(32(23)19101422(151119)5242)24(48)17453431(424445)35(49)46(36(34)50)3328(40)26(38)25(37)27(39)29(33)41h81623313234H3717H212H3b2016+
MFCD04049540
ZINC000150393683
ZINC000245253562
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