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概要配置情報関連するPDBエントリー

IY2

概要
表記:N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
組成式:C21 H19 F N6 O2
電荷:0
化学式量:406.413 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~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits2.0.7~{N}3-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-~{N}4,~{N}4,2-trimethyl-pyrazole-3,4-dicarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc(F)cc1)N(C)C
InChIInChI1.03InChI=1S/C21H19FN6O2/c1-26(2)21(30)16-11-23-27(3)19(16)20(29)24-15-8-9-28-12-17(25-18(28)10-15)13-4-6-14(22)7-5-13/h4-12H,1-3H3,(H,24,29)
InChIKeyInChI1.03LHXOSEAEZIFPPS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccc(F)cc4
SMILESCACTVS3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccc(cc4)F

226262

件を2024-10-16に公開中

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