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概要配置情報関連するPDBエントリー

78Z

概要
表記:2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C14 H11 F5 N6
電荷:0
化学式量:358.269 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits2.0.62-[1,1-bis(fluoranyl)ethyl]-5-methyl-~{N}-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3
InChIInChI1.03InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
InChIKeyInChI1.03HDLFZCDEGAWEFX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
SMILESCACTVS3.385Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F

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件を2024-07-17に公開中

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