56846676 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 18 19 19 19 21 21 22 23 24 26 26 27 27 28 23 24 25 25 25 16 15 20 9 20 40 22 41 11 12 18 19 15 29 30 16 31 32 14 15 16 17 21 33 20 22 34 35 36 37 38 39 23 24 25 26 27 28 42 28 43 44 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 14 13 17 21 33 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 3.934 7.3981 8.9669 8.8904 7.5547 3.0459 5.666 7.4783 8.0619 3 3.9061 3 4.8 5.666 4.8 3.9061 6.532 2 2.5033 6.532 5.666 7.4783 4.8 6.532 8.2226 4.8 6.532 5.666 3.5124 4.3107 2.7909 2.3891 5.1291 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 7.6709 8.6819 4.2631 7.069 5.666 0.697 1.6971 0.8374 -0.5747 0.9139 0.2417 -2.303 -2.1077 -1.303 -1.8238 -2.3376 -0.7822 -0.803 -0.303 -1.803 -0.2683 -0.803 -1.8276 -2.6917 -1.803 0.697 -0.4982 1.197 1.197 0.1696 2.197 2.197 2.697 -2.8166 -2.8074 -0.1985 -0.8882 0.007 -1.2076 -1.83 -2.4476 -2.3838 -3.2299 -2.9997 -2.697 -1.303 2.507 2.507 3.317 3 8 8 8 8 8 8 14 21 21 23 24 26 27 21 23 24 26 27 28 28 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B21C0000000000000000000000000000100000000304080000000000040810000001F00180000000F0C819818330082620000A802A672640082000120000218A8012000D80820328091108020002080000889471889C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-[2,6-bis(fluoranyl)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-(2,6-difluorophenyl)-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/C19H16F5N3O/c1-18(2)6-10-13(11(28)7-18)14(12-8(20)4-3-5-9(12)21)15-16(19(22,23)24)26-27-17(15)25-10/h3-5,14H,6-7H2,1-2H3,(H2,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPDNPIRUCFIRQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.12135295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16F5N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.3 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=C4F)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=C4F)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 2021.05.07 397.12135295 28 1 0 1 0 0 0 0 1 -1