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概要配置情報関連するPDBエントリー

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概要
表記:N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H13 Cl F2 N6 O2
電荷:0
化学式量:418.785 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-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits2.0.6~{N}-[3-[2-[bis(fluoranyl)methoxy]-5-chloranyl-phenyl]-1-methyl-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChIInChI1.03InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
InChIKeyInChI1.03CJXPNZXEEPSZHK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F
SMILESCACTVS3.385Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cc(c(n1)c2cc(ccc2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4
SMILESOpenEye OEToolkits2.0.6Cn1cc(c(n1)c2cc(ccc2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4

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件を2024-07-17に公開中

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