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概要配置情報関連するPDBエントリー

84S

概要
表記:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
組成式:C21 H17 F2 N9 O
電荷:0
化学式量:449.416 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
OpenEye OEToolkits2.0.6~{N}-[6-[bis(fluoranyl)-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
InChIInChI1.03InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)
InChIKeyInChI1.03RLLSEIXUTRQGNA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4
SMILESCACTVS3.385Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F
SMILESOpenEye OEToolkits2.0.6Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F

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件を2025-02-05に公開中

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