68630047 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 48 49 50 51 52 9 8 8 7 7 7 7 6 6 6 6 6 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 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 17 17 19 19 19 20 21 21 22 22 22 23 23 24 24 25 26 26 27 27 27 28 28 29 29 31 31 32 32 33 20 16 22 18 27 5 10 19 11 12 15 30 9 10 11 12 13 15 14 17 16 34 20 21 35 18 18 36 37 38 39 23 24 40 26 41 42 25 30 25 43 44 28 29 45 46 47 31 48 32 49 33 50 33 51 52 1 1 1 1 1 1 1 1 2 1 2 3 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 48 49 50 51 52 3.5998 8.2472 10.0211 5.5568 4.9732 8.2351 2 6.5031 7.3691 6.5031 5.5568 8.2351 7.353 5.2462 7.3691 8.2511 9.1451 9.1531 5.2462 4.2677 5.914 9.1113 3.957 5.6034 4.6249 9.1074 10.8852 8.2395 9.9715 2.9785 8.2356 9.9677 9.0997 6.8125 7.3691 9.6784 4.6569 5.0536 5.8355 6.5207 9.3256 9.7215 6.0174 4.4322 10.5731 11.4209 11.1972 7.7038 10.5097 7.6975 10.5034 9.0974 -1.4415 0.9106 -0.1136 -3.4634 -2.6587 -3.1587 0.6658 -2.1587 -1.6587 -3.1587 -1.8539 -2.1587 -0.6172 -0.9034 -3.6587 -0.0894 -1.6518 -0.6102 -4.4139 -0.6972 -0.1591 1.4139 0.2533 0.7914 0.9976 2.4139 -0.6169 2.9106 2.9173 0.4596 3.9106 3.9172 4.4139 -0.3134 -4.2787 -1.968 -4.2213 -5.0032 -4.6065 -0.287 0.8321 1.524 1.2529 1.587 -1.1526 -0.929 -0.0812 2.5985 2.6093 4.2185 4.2293 5.0339 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 8 8 8 9 9 10 12 13 14 14 16 17 20 21 23 24 26 26 28 29 31 32 5 10 11 12 15 9 10 11 12 13 15 17 16 20 21 18 18 23 24 25 25 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C60C1000000000058B1FE00001F00080000000C0CE19E0E3EC6F2081400B20734674400B28C2431B22018D8203EFC980DE6E2C4F1DB96BC2AE6C819CAE80FB0D0F30EA0400302000240004080060400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(8-benzyloxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-2-fluoro-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxy-1-pyrazolo[3,4-c]quinolinyl)benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-fluoranyl-3-(7-methoxy-3-methyl-8-phenylmethoxy-pyrazolo[3,4-c]quinolin-1-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(8-benzoxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-2-fluoro-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H19FN4O2/c1-31-21-14-29-20-12-22(32-2)23(33-15-16-7-4-3-5-8-16)11-19(20)24(21)26(30-31)18-10-6-9-17(13-28)25(18)27/h3-12,14H,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OIADFZDNPLGJMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.14920402 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H19FN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC(=C5F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC(=C5F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.14920402 33 0 0 0 0 0 0 0 1 -1