1-(cyclopropylmethyl)-4-hydroxy-N-[(4-methoxyphenyl)methyl]-5-oxo-2-[2-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxamide | 646044-25-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯啉
• 英文名称: 1-(cyclopropylmethyl)-4-hydroxy-N-[(4-methoxyphenyl)methyl]-5-oxo-2-[2-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxamide
• CAS: 646044-25-9
• 化学式: C₂₄H₂₃F₃N₂O₄
• 分子量: 460.453
• InChiKey: QEVMBQRRMSRVHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2R)-2-acetamido-6-[2-(1,3-benzodioxol-4-yl)-3-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-(cyclopropylmethyl)-4-hydroxy-N-[(4-methoxyphenyl)methyl]-5-oxo-2-[2-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxamide
  参考文献：
  名称：

  Solid Phase Synthesis of Novel Pyrrolidinedione Analogs as Potent HIV-1 Integrase Inhibitors

  摘要：

  A novel series of HIV-1 integrase inhibitors were identified from a 100 member (4R(1) x 5R(2) x 5R(3)) library of pyrrolidinedione amides. A solid-phase route was developed which facilitates the simultaneous variation at R-1, R-2, and R-3 of the pyrrolidinedione scaffold. The resulting library samples were assayed for HIV-1 integrase activity and analyzed to determine the R-1, R-2, and R-3 reagent contributions towards the activity.

  DOI：

  10.1021/cc9001026