3,5-Difluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrrol-2-yl]-pyridine-2,6-diamine | 497165-52-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3,5-Difluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrrol-2-yl]-pyridine-2,6-diamine
• CAS: 497165-52-3
• 化学式: C₂₆H₂₈F₃N₅OSi
• 分子量: 511.622
• InChiKey: DXCDOXDUVHCTMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.17
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  91.98
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3,5-Difluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrrol-2-yl]-pyridine-2,6-diamine 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 以75%的产率得到3,5-Difluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-pyridine-2,6-diamine
  参考文献：
  名称：

  SAR of 2,6-diamino-3,5-difluoropyridinyl substituted heterocycles as novel p38MAP kinase inhibitors

  摘要：

  2,6-Diamino-3,5-difluoropyridinyl substituted pyridinylimidazoles, -pyrroles, -oxazoles, -thiazoles and -triazoles have been identified as novel p38alpha inhibitors. Pyridinylimidazole 11 potently inhibited LPS-induced TNFalpha in mice, showed good efficacy in the established rat adjuvant (ED50: 10mg/kg po b.i.d.) and collagen induced arthritis (ED50: 5mg/kg po b.i.d.) with disease modifying properties based on histological analysis of the joints. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00336-0
• 作为产物：
  描述：

  2,3,5,6-Tetrafluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrrol-2-yl]-pyridine 在 ammonium hydroxide 作用下， 反应 17.0h， 以61%的产率得到3,5-Difluoro-4-[5-(4-fluoro-phenyl)-4-pyridin-4-yl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrrol-2-yl]-pyridine-2,6-diamine
  参考文献：
  名称：

  SAR of 2,6-diamino-3,5-difluoropyridinyl substituted heterocycles as novel p38MAP kinase inhibitors

  摘要：

  2,6-Diamino-3,5-difluoropyridinyl substituted pyridinylimidazoles, -pyrroles, -oxazoles, -thiazoles and -triazoles have been identified as novel p38alpha inhibitors. Pyridinylimidazole 11 potently inhibited LPS-induced TNFalpha in mice, showed good efficacy in the established rat adjuvant (ED50: 10mg/kg po b.i.d.) and collagen induced arthritis (ED50: 5mg/kg po b.i.d.) with disease modifying properties based on histological analysis of the joints. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00336-0