59026356 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 9 8 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 1 1 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 5 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 18 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 29 30 30 30 28 16 24 18 29 27 30 6 12 14 17 8 13 21 10 13 15 11 21 14 17 20 31 32 19 33 16 34 18 35 19 36 22 23 37 25 38 26 39 27 40 41 28 44 28 45 42 43 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 9.4143 5.4641 5.4641 2.866 8.4268 9.4267 8.9561 9.8622 8.0622 8.9561 8.9446 7.8297 8.0622 8.1288 7.1962 6.3301 9.7467 6.3301 7.1962 8.2258 9.8622 7.6287 9.2191 4.5981 8.0249 9.6152 3.732 9.0181 5.4641 2 7.3117 7.4042 7.5414 7.1962 10.3386 7.1962 10.3979 7.0129 9.5893 4.1996 4.9966 4.1306 3.3335 7.6547 10.231 4.8441 5.4641 6.0841 2.31 1.4631 1.69 5.0212 -2.0212 -4.0212 -2.5212 0.5463 0.5579 -4.0559 -3.542 -2.5212 -1.9866 -0.9866 1.3485 -3.5212 -0.4082 -2.0212 -2.5212 -0.3895 -3.5212 -4.0212 2.2667 -2.5004 3.0688 2.3827 -2.5212 3.987 3.3009 -2.0212 4.103 -5.0212 -2.0212 1.6892 0.8975 -0.6066 -1.4012 -0.5743 -4.6412 -2.1883 2.9969 1.8854 -2.9962 -2.9962 -1.5463 -1.5463 4.4844 3.3728 -5.0212 -5.6412 -5.0212 -1.4843 -1.7112 -2.5582 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 9 9 9 10 11 11 13 15 16 18 20 20 22 23 25 26 6 14 17 8 13 21 10 13 15 21 14 17 19 16 18 19 22 23 25 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C6080000000000000B1FC00001F00080000000C0CE19E0E3EC6F2080400A20334674400920C0031A20018D8203EEC980D26A2C4F1DB86BC2AE6C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-fluorobenzyl)pyrazol-4-yl]-7-methoxy-6-(2-methoxyethoxy)cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21FN4O3/c1-28-7-8-30-22-9-18-19(12-24-26-20(18)10-21(22)29-2)16-11-25-27(14-16)13-15-3-5-17(23)6-4-15/h3-6,9-12,14H,7-8,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARJVHRVQTJGTKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.15976871 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21FN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)CC4=CC=C(C=C4)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)CC4=CC=C(C=C4)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.15976871 30 0 0 0 0 0 0 0 1 -1