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概要配置情報関連するPDBエントリー

831

概要
表記:N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
組成式:C29 H24 F3 N5 O
電荷:0
化学式量:515.529 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.02N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.6.1N-[3-[3-[4-(dimethylaminomethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs11.02FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
SMILES_CANONICALCACTVS3.352CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
SMILESCACTVS3.352CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
SMILES_CANONICALOpenEye OEToolkits1.7.0CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
InChIInChI1.03InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)
InChIKeyInChI1.03AIWJVLQNYNCDSL-UHFFFAOYSA-N

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件を2024-07-17に公開中

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