53316413 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 29 29 29 27 27 27 25 29 28 7 10 13 11 30 10 18 10 11 12 15 14 16 17 19 21 22 31 32 33 18 34 20 35 36 23 37 24 27 25 38 26 39 24 40 41 28 28 42 43 44 45 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 12 9 16 14 22 21 2 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 4.9517 5.0281 6.4403 2.866 4.5981 6.4103 6.9939 4.5981 5.4641 5.4641 6.4103 4.5981 6.721 4.5981 6.721 3.732 6.0531 3.732 7.6995 6.3638 3.732 5.4641 8.0102 7.3423 3.732 5.4641 5.696 4.5981 2 7.6139 7.3103 6.9136 6.1317 3.1951 5.4465 3.1951 8.1136 3.1951 6.001 8.6168 7.5349 6.001 1.69 1.4631 2.31 -3.5572 -4.9693 -4.8929 3.9693 4.9693 -0.8354 -0.0307 -1.0307 0.4693 -0.5307 0.7741 0.9693 -1.7859 1.9693 1.7246 0.4693 -2.5302 -0.5307 -1.9921 -3.4807 2.4693 2.4693 -2.9426 -3.687 3.4693 3.4693 -4.225 3.9693 3.4693 -0.0307 1.532 2.3139 1.9172 0.7793 -2.4024 -0.8407 -1.5307 2.1593 2.1593 -3.0705 -4.2763 3.7793 4.0063 3.1593 2.9324 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 13 16 17 19 20 23 10 18 10 12 16 17 19 18 20 23 24 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 922 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000000000000100000000304080000000000040010000001F00180000000C0CC1981633C082620400A802A6766402820C0121220019A8006064D8082022C0999584200860D000C8C9871080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2<I>H</I>-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16F3N3O2/c1-12-19-16(13-6-7-17(28)18(10-13)29-2)8-9-25-20(19)27(26-12)15-5-3-4-14(11-15)21(22,23)24/h3-11,26H,1-2H3/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTIQSBIGQIACFX-DTQAZKPQSA-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 2021.05.07 399.11946125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.11946125 29 0 0 0 1 1 0 0 1 -1