[3-Fluoro-4-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone | 1244694-58-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [3-Fluoro-4-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• CAS: 1244694-58-3
• 化学式: C₂₂H₁₅F₄N₃O₂
• 分子量: 429.374
• InChiKey: ZTMVSRJEQFNODC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  31
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  65.8
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-氟-4-三氟甲基苯甲酸 、 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 [3-Fluoro-4-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
  参考文献：
  名称：

  Discovery and optimization of N-acyl and N-aroylpyrazolines as B-Raf kinase inhibitors

  摘要：

  A high throughput screen identified N-aroylpyrazoline 1 as a selective inhibitor of the V600E mutant of B-Raf kinase. Parallel synthesis of acyl, aroyl, and sulfonyl derivatives led to the identification of several potent inhibitors in both enzymatic and cellular (pERK) assays such as compound 42. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.110

文献信息

• Discovery and optimization of N-acyl and N-aroylpyrazolines as B-Raf kinase inhibitors
  作者：Christopher Blackburn、Matthew O. Duffey、Alexandra E. Gould、Bheemashankar Kulkarni、Jane X. Liu、Saurabh Menon、Masayuki Nagayoshi、Tricia J. Vos、Juliet Williams

  DOI：10.1016/j.bmcl.2010.06.110

  日期：2010.8

  A high throughput screen identified N-aroylpyrazoline 1 as a selective inhibitor of the V600E mutant of B-Raf kinase. Parallel synthesis of acyl, aroyl, and sulfonyl derivatives led to the identification of several potent inhibitors in both enzymatic and cellular (pERK) assays such as compound 42. (C) 2010 Elsevier Ltd. All rights reserved.