71296854 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 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 1 1 1 2 3 4 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 18 18 18 19 19 19 21 21 21 22 23 24 24 26 26 27 27 28 23 25 25 25 16 14 20 8 20 42 22 43 12 13 18 19 11 15 17 21 14 16 14 29 30 16 31 32 20 22 23 24 33 34 35 36 37 38 39 40 41 25 26 27 44 28 45 28 46 47 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 10 11 15 17 21 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 4.3804 8.8904 8.9669 7.6941 3.9176 5.666 7.4783 8.0619 3 5.666 4.8 3.9061 3 4.8 6.532 3.9061 6.008 2 2.5033 6.532 5.166 7.4783 5.3653 6.9928 8.2226 5.7073 7.3349 6.6921 3.5124 4.3107 2.7909 2.3891 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 5.703 4.856 4.6291 7.6709 8.6819 7.3914 5.3088 7.9455 6.9041 1.3196 -0.4842 0.9279 1.109 0.8221 -2.2125 -2.0172 -1.2125 -1.7333 -0.2125 -0.7125 -2.2472 -0.6917 -1.7125 -0.7125 -0.1778 0.7272 -1.7372 -2.6013 -1.7125 0.6535 -0.4078 1.4932 0.9008 0.2601 2.4329 1.8405 2.6066 -2.7262 -2.717 -0.108 -0.7978 -1.1172 -1.7396 -2.3572 -2.2933 -3.1394 -2.9092 0.9635 1.1904 0.3435 -2.6066 -1.2125 0.4259 2.9079 1.9482 3.1892 3 8 8 8 8 8 8 10 17 17 23 24 26 27 21 23 24 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B21C0000000000000000000000000000100000000304080000000000040810000001F00180000000E0C819818330082620000A802A672640082000120000218A8012000D80820328091108020002080000889471889C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19F4N3O/c1-18(2)8-12-14(13(28)9-18)19(3,10-6-4-5-7-11(10)21)15-16(20(22,23)24)26-27-17(15)25-12/h4-7H,8-9H2,1-3H3,(H2,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDXXBMNRDJZOBT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.14642489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19F4N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4F)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 2021.05.07 393.14642489 28 1 0 1 0 0 0 0 1 -1