20956972 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 53 9 8 7 7 7 7 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 26 28 29 29 29 27 22 10 11 14 12 13 15 6 17 18 14 8 17 18 22 23 47 12 30 31 13 32 33 34 35 36 37 16 38 39 40 19 41 19 20 42 21 43 44 22 45 46 24 25 27 48 28 49 27 28 29 50 51 52 53 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 52 53 13.299 9.0744 4.5981 2.866 7.1962 6.3301 8.1424 8.726 10.7207 4.5981 3.732 3.732 2.866 5.4641 2 5.4641 7.1962 8.1424 6.3301 8.453 9.4315 9.7422 11.0314 12.0099 10.3635 11.6527 12.3205 10.6742 11.9634 4.8101 5.2087 4.1306 3.3335 3.3335 4.1306 2.654 2.2554 1.69 1.4631 2.31 4.9272 6.3301 7.8392 8.4325 10.0454 9.4521 11.1348 12.4239 9.7568 10.2601 11.374 12.156 12.5527 -2.4715 -0.6961 1.9602 0.9601 2.4602 1.9602 3.7649 2.9602 -0.1581 0.9601 2.4602 0.4601 1.9602 2.4602 0.4601 3.4602 3.4602 2.1554 3.9602 1.2049 0.9987 0.0482 -1.1086 -1.3148 -1.8529 -3.0096 -2.2653 -2.8034 -3.9602 0.3775 1.0678 2.9351 2.9351 -0.0148 -0.0148 2.5428 1.8525 0.9971 0.1501 -0.0768 3.7702 4.5802 1.1175 0.5852 1.086 1.6183 0.3034 -0.8533 -1.725 -3.2649 -4.1528 -4.5495 -3.7675 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 7 7 8 14 16 17 23 23 24 25 26 26 6 17 18 14 8 17 18 16 19 19 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 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 1 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 00000371E07BA1000000000000000000000000000001600000003C588000000000005801F000001F00180000000C08C19B0C33F09FC81000AA022772740092842B2102A01D98213864988868B2C0999194A008609C02C8C8271480000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-fluoro-4-methylphenyl)-3-[6-(4-methyl-1-piperazinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-fluoranyl-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24FN7O/c1-14-3-4-15(13-16(14)21)22-20(29)8-7-18-24-23-17-5-6-19(25-28(17)18)27-11-9-26(2)10-12-27/h3-6,13H,7-12H2,1-2H3,(H,22,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OQTUPIWDNWCELT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.20263658 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24FN7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.20263658 29 0 0 0 0 0 0 0 1 -1