57525846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 22 23 23 24 25 26 26 27 27 28 28 28 29 30 31 31 32 33 36 36 36 37 34 34 34 37 37 37 19 21 24 34 35 36 38 53 38 16 17 19 32 35 33 35 18 22 20 39 40 21 23 21 26 27 25 41 24 42 25 45 29 43 30 44 29 30 31 46 47 32 33 48 49 50 51 52 38 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 0.366 0 1.366 5.1008 5.4668 6.4668 6.86 5.587 1.732 12.4366 7.6988 6.8328 5.2764 11.1474 10.7902 4.3301 5.587 4.3301 5.86 6.5655 5.2764 3.4641 3.4641 2.5981 2.5981 7.2334 6.8762 8.5225 8.2119 7.8547 9.501 10.1689 9.8117 0.866 11.458 12.7472 5.9668 6.8328 4.9732 5.5664 3.4641 3.4641 7.0408 6.4621 2.0611 8.6259 8.0473 9.9763 9.3976 12.1579 12.9398 13.3365 8.2358 6.1046 4.7386 4.3726 8.8587 10.2247 8.4927 4.7386 6.4939 5.7386 1.5398 9.3587 10.8587 3.9339 2.6966 1.0018 4.2386 2.9834 5.2386 4.7386 2.7772 5.5434 3.7386 5.7386 5.2386 4.2386 3.5215 1.8266 2.3647 3.3152 1.6204 2.1585 2.9028 1.208 5.2386 1.7461 0.5893 9.3587 9.8587 2.896 2.3637 3.1186 6.3586 4.1108 1.3652 3.9286 3.7767 1.0311 3.4921 0.7465 0.3967 0 0.7819 9.6687 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 18 20 20 22 23 24 26 27 28 28 31 31 32 35 33 35 18 22 23 26 27 25 24 25 29 30 29 30 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B39C00000000000000000000000000001600000003C608000000000005801D000001F00000800000C0CC19A163FDE97081600A802B5F77C008288293522A009D821AE6CD88C2EBAC4FDFB8435A86CC613C8E9E7BEDCF2CEC0400100000200008080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indoline-2,3-dione;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxy-5-pyrimidinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethyloxy)indole-2,3-dione;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-methoxypyrimidin-5-yl)benzyl]-5-(trifluoromethoxy)isatin;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H14F3N3O4.C2HF3O2/c1-30-20-25-9-14(10-26-20)13-4-2-12(3-5-13)11-27-17-7-6-15(31-21(22,23)24)8-16(17)18(28)19(27)29;3-2(4,5)1(6)7/h2-10H,11H2,1H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSJBKHBRWHRZTR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.08650418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H15F6N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.08650418 38 0 0 0 0 0 0 0 2 -1