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概要配置情報関連するPDBエントリー

42U

概要
表記:4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
別名:CBR-9393
組成式:C22 H23 F4 N5
電荷:0
化学式量:433.445 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
OpenEye OEToolkits1.9.24-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)aniline

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc(F)cc2)c4
InChIInChI1.03InChI=1S/C22H23F4N5/c23-17-4-1-15(2-5-17)21-18(14-29-30-21)16-3-6-20(19(13-16)22(24,25)26)28-9-12-31-10-7-27-8-11-31/h1-6,13-14,27-28H,7-12H2,(H,29,30)
InChIKeyInChI1.03OXSJLZKYOPQBJE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
SMILESCACTVS3.385Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F

225946

件を2024-10-09に公開中

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