1-acetyl-4-(2-fluoro-4-iodophenylamino)-5-methyl-1H-pyrrole-3-carboxylicacid | 1240700-66-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-acetyl-4-(2-fluoro-4-iodophenylamino)-5-methyl-1H-pyrrole-3-carboxylicacid
• 英文别名: 1-acetyl-4-(2-fluoro-4-iodoanilino)-5-methylpyrrole-3-carboxylic acid
• CAS: 1240700-66-6
• 化学式: C₁₄H₁₂FIN₂O₃
• 分子量: 402.164
• InChiKey: HOQFZWQLDDQXCE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  71.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  O-[2-(乙烯氧基)乙基]羟胺 、 1-acetyl-4-(2-fluoro-4-iodophenylamino)-5-methyl-1H-pyrrole-3-carboxylicacid 在 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors

  摘要：

  A novel series of pyrrole inhibitors of MEK kinase has been developed using structure-based drug design. Optimization of the series led to the identification of potent inhibitors with good pharmaceutical properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.058
• 作为产物：
  描述：

  tert-butyl 1-acetyl-4-((2-fluoro-4-iodophenyl)amino)-5-methyl-1H-pyrrole-3-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 1-acetyl-4-(2-fluoro-4-iodophenylamino)-5-methyl-1H-pyrrole-3-carboxylicacid
  参考文献：
  名称：

  Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors

  摘要：

  A novel series of pyrrole inhibitors of MEK kinase has been developed using structure-based drug design. Optimization of the series led to the identification of potent inhibitors with good pharmaceutical properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.058

文献信息

• Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors
  作者：Michael B. Wallace、Mark E. Adams、Toufike Kanouni、Clifford D. Mol、Douglas R. Dougan、Victoria A. Feher、Shawn M. O’Connell、Lihong Shi、Petro Halkowycz、Qing Dong

  DOI：10.1016/j.bmcl.2010.05.058

  日期：2010.7

  A novel series of pyrrole inhibitors of MEK kinase has been developed using structure-based drug design. Optimization of the series led to the identification of potent inhibitors with good pharmaceutical properties. (C) 2010 Elsevier Ltd. All rights reserved.