46902913 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 9 9 9 9 9 9 9 9 9 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 34 35 35 36 36 37 38 38 39 39 40 40 40 41 42 43 43 43 46 46 47 48 48 49 49 50 50 50 51 53 33 33 33 52 52 52 53 53 53 34 44 45 54 86 54 20 21 24 22 23 25 32 34 73 37 45 77 41 47 78 22 55 56 23 57 58 59 60 61 62 26 63 64 27 65 66 28 29 67 68 69 30 33 31 70 32 71 32 72 35 36 38 37 74 39 42 75 42 50 41 44 49 46 76 44 45 47 48 79 80 51 52 51 81 82 83 84 85 54 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 14.2865 15.6525 15.2865 0 0.3608 1.3674 6.9301 6.5641 7.9301 10.4564 4.3942 6.1263 9.1621 8.2961 14.7865 14.7865 11.3224 6.9923 4.3942 15.6525 13.9205 15.6525 13.9205 14.7865 14.7865 13.9205 15.6525 13.9205 13.0545 13.0545 12.1884 12.1884 14.7865 10.4564 9.5904 8.7243 7.8583 9.5904 7.8583 3.5282 3.5282 8.7243 5.2602 4.3942 6.1263 2.6343 5.2602 1.7282 2.6343 6.9923 1.7282 0.8641 7.4301 8.2961 16.2631 15.8646 13.7084 13.3099 15.8646 16.2631 13.3099 13.7084 15.3971 14.9986 14.1759 14.5745 15.3425 16.1895 15.9625 13.0545 13.0545 11.6515 11.3224 8.7243 10.1273 8.7243 6.9923 4.3942 2.6414 5.7972 2.6414 7.3023 6.4554 6.6823 1.1924 9.6991 12.2763 11.9103 10.5442 8.8828 10.2502 8.522 1.732 0.366 0 9.9103 12.4103 12.4103 0.866 2.366 8.4103 6.4103 11.4103 10.9103 9.4103 7.9103 7.9103 6.9103 6.9103 9.4103 5.4103 9.9103 4.9103 10.9103 9.4103 11.4103 9.9103 10.9103 11.4103 10.9103 11.4103 10.9103 11.4103 12.4103 12.4103 10.9103 9.9103 12.9103 10.9103 11.4103 11.4103 9.3756 9.9103 9.8894 11.4449 12.9103 10.9311 9.3861 0.866 1.366 7.8026 8.4929 8.4929 7.8026 6.3277 7.0179 7.0179 6.3277 9.3026 9.9929 5.5179 4.8277 4.3733 4.6003 5.4472 8.7903 12.0303 9.6003 12.0303 10.2903 12.7203 13.5303 10.2903 8.7903 8.7556 9.6003 12.0649 13.4472 13.2203 12.3733 11.2431 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 26 26 28 29 30 31 35 35 36 37 38 39 40 40 40 41 43 43 46 48 49 41 47 28 29 30 31 32 32 36 38 37 39 42 42 41 44 49 46 44 47 48 51 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB9C00000000000000000000000000000000000003C60C1020000000000815000001F00100800000C0CC1981432C883C002008802A5D658008200002502000888810864C808603AC89591942188609400C8C9C71C89C09EC8000040001200009000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1<I>H</I>-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-oxidanylidene-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-keto-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H31F6N5O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)18-21-6-8-23(16-26(21)33(37,38)39)41-30(46)20-5-4-19(2)27(14-20)42-31(47)25-17-40-28-15-22(32(34,35)36)7-9-24(28)29(25)45;3-2(4,5)1(6)7/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,40,45)(H,41,46)(H,42,47);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFXPDGXKVDFZQF-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 773.22597260 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H32F9N5O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 773.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CNC5=C(C4=O)C=CC(=C5)C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CNC5=C(C4=O)C=CC(=C5)C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 773.22597260 54 0 0 0 0 0 0 0 2 -1