(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[[3-fluoranyl-5-(trifluoromethyl)phenyl]amino]-3,3-dimethyl-butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-pyrrolidine-2-carboxamide

Systemtic Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[[3-fluoranyl-5-(trifluoromethyl)phenyl]amino]-3,3-dimethyl-butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-pyrrolidine-2-carboxamide Openeye Name: (2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethyl-butanoyl]-4-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-N-[(1R,2S)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]pyrrolidine-2-carboxamide CAS Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[[(1-methylcyclopropyl)sulfonylamino]-oxomethyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutyl]-4-[[7-methoxy-8-methyl-2-(4-propan-2-yl-2-thiazolyl)-4-quinolinyl]oxy]-2-pyrrolidinecarboxamide IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide Traditional Name: (2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethyl-butanoyl]-4-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-N-[(1R,2S)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]pyrrolidine-2-carboxamide Formula: C45H52F4N6O7S2 MolecularWeight: 929.053993

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1N=C(C=C2OC3CC(N(C3)C(=O)C(C(C)(C)C)NC4=CC(=CC(=C4)C(F)(F)F)F)C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC

Isomeric SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC4=CC(=CC(=C4)C(F)(F)F)F)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC

InChI

InChI=1S/C45H52F4N6O7S2/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36/h10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58)/t25-,29-,33+,37-,44-/m1/s1