53316412 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 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 26 29 29 29 28 28 28 25 29 27 7 10 13 11 30 10 17 10 11 12 15 14 16 18 19 20 21 31 32 33 17 34 35 23 36 24 37 25 38 26 39 23 24 28 40 41 27 27 42 43 44 45 1 1 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 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 12 9 16 14 21 20 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 7.9636 8.6035 6.7024 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 6.0531 7.6995 3.732 5.4641 7.3423 6.3638 8.0102 3.732 5.4641 4.5981 7.653 2 7.6139 7.3103 6.9136 6.1317 3.1951 3.1951 5.4465 8.1136 3.1951 6.001 5.9497 8.6168 6.001 1.69 1.4631 2.31 -5.2787 -4.0175 -4.6388 4.2787 5.2787 -0.5261 0.2787 -0.7213 0.7787 -0.2213 1.0834 1.2787 -1.4766 2.2787 2.0339 0.7787 -0.2213 -2.2209 -1.6828 2.7787 2.7787 -3.3776 -3.1714 -2.6333 3.7787 3.7787 4.2787 -4.3282 3.7787 0.2787 1.8413 2.6232 2.2265 1.0887 -0.5313 -2.093 -1.2213 2.4687 2.4687 -3.6329 -2.7612 4.0887 4.3156 3.4687 3.2417 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 13 16 18 19 22 22 10 17 10 12 16 18 19 17 23 24 23 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 914 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 00000371E07B3180000000000000000000000000000100000000304080000000000040010000001F00180000000C0CC1981633C082620400A802A6766402820C0121220019A8006064D8082022C0999584200860D000C8C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[3-methyl-1-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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(13-3-8-17(28)18(11-13)29-2)9-10-25-20(19)27(26-12)15-6-4-14(5-7-15)21(22,23)24/h3-11,26H,1-2H3/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZZDZKKCGUWHXGV-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=C(C=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=C(C=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