56846680 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 9 9 9 9 9 9 9 8 7 7 7 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 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 19 19 20 20 20 21 21 21 23 23 24 25 25 26 26 28 28 30 31 27 27 27 29 29 29 30 18 17 22 11 22 43 24 44 13 14 20 21 17 32 33 18 34 35 16 19 23 36 17 18 22 24 37 38 39 40 41 42 25 26 27 28 29 30 45 31 46 31 47 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 15 16 19 23 36 3 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 7.5547 8.8904 8.9669 6.9477 7.5454 6.2637 2.666 3.0459 5.666 7.4783 8.0619 3 3.9061 3 5.666 4.8 4.8 3.9061 6.532 2 2.5033 6.532 5.166 7.4783 5.666 4.166 8.2226 5.166 6.6057 3.666 4.166 3.5124 4.3107 2.7909 2.3891 6.1044 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 7.6709 8.6819 3.856 5.476 3.856 0.907 -0.5816 0.8306 0.8245 2.1062 2.7039 1.4222 0.2348 -2.3098 -2.1146 -1.3098 -1.8307 -2.3445 -0.789 -0.3099 -0.8099 -1.8098 -0.2752 -0.8099 -1.8345 -2.6986 -1.8098 0.5562 -0.5051 1.4222 0.5562 0.1627 2.2882 1.7642 1.4222 2.2882 -2.8235 -2.8143 -0.2053 -0.8951 0.1286 -1.2145 -1.8369 -2.4545 -2.3907 -3.2367 -3.0065 -2.7039 -1.3098 0.0192 2.8252 2.8252 3 8 8 8 8 8 8 15 23 23 25 26 28 30 23 25 26 28 30 31 31 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 897 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21C0000000000000000000000000000100000000304080000000000040810000001F00180000000F0C819818330082620000A802A672640082000120000218A8012000D80820328091108020002080000889471889C08F80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1<I>H</I>-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoranyl-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-5-8(21)3-4-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13H,6-7H2,1-2H3,(H2,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RAGJKAFLTCDPKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.11815928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16F7N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC(=C4)F)C(F)(F)F)C(=O)C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC(=C4)F)C(F)(F)F)C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.11815928 31 1 0 1 0 0 0 0 1 -1