53316311 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 26 26 26 25 20 26 24 5 8 11 9 27 8 15 8 9 10 13 12 14 17 18 16 19 28 29 30 15 31 32 20 33 22 35 23 36 21 34 24 24 37 25 38 25 39 40 41 42 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 10 7 14 12 19 16 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 7.653 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 3.732 3.732 7.6995 6.0531 5.4641 3.732 5.4641 8.0102 6.3638 4.5981 7.3423 2 7.6139 7.3103 6.9136 6.1317 3.1951 3.1951 3.1951 6.001 8.1136 5.4465 6.001 8.6168 5.9497 1.69 1.4631 2.31 -4.8034 3.8034 4.8034 -1.0013 -0.1966 -1.1966 0.3034 -0.6966 0.6081 0.8034 -1.9518 1.8034 1.5587 0.3034 -0.6966 2.3034 -2.1581 -2.6962 2.3034 3.3034 3.3034 -3.1086 -3.6467 3.8034 -3.8529 3.3034 -0.1966 1.366 2.148 1.7513 0.6134 -1.0066 1.9934 1.9934 -1.6966 -2.5683 3.6134 -3.2364 -4.1081 3.8403 2.9934 2.7665 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 11 14 17 18 22 23 8 15 8 10 14 17 18 15 22 23 25 25 0 Compound Canonicalized 5 2011.06.29 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 5 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 00000371E07B3100000000000000000000000000000100000000304080000000000040010000001F00180000000C0CC1900E33C082620400A802A6766402820C0121220019A8006064D8082022C0999584200860D000C8C9871000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxy-cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxy-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-4-[1-(4-fluorophenyl)-3-methyl-2<I>H</I>-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxycyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxycyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxy-cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxy-cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16FN3O2/c1-12-19-16(13-3-8-17(25)18(11-13)26-2)9-10-22-20(19)24(23-12)15-6-4-14(21)5-7-15/h3-11,23H,1-2H3/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPUYPUNLFJLQEH-DTQAZKPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.12265492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.4 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=C(C=C4)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=C(C=C4)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 2021.05.07 349.12265492 26 0 0 0 1 1 0 0 1 -1