N-{3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea | 945864-96-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-{3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• 英文别名: 1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea；1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• CAS: 945864-96-0
• 化学式: C₂₆H₂₀F₄N₆O
• 分子量: 508.478
• InChiKey: UXQKKNGDWVJRTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  87.6
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]aniline 、 2-氟-5-三氟甲基苯基异氰酸酯 在 吡啶 作用下， 反应 1.0h， 生成 N-{3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
  参考文献：
  名称：

  Knowledge-based design of 7-azaindoles as selective B-Raf inhibitors

  摘要：

  The synthesis of a 7-azaindole series of novel, potent B-Raf kinase inhibitors using knowledge-based design was carried out. Compound 6h exhibits not only excellent potency in both the enzyme assay (IC50 = 2.5 nM) and the cellular assay (IC50 = 63 nM), but also has an outstanding selectivity profile against other kinases. (C) 2008 Elsevier Ltd. All Fights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.019

文献信息

• Pyrrolo [2,3,B] Pyridine Derivatives Useful As RAF Kinase Inhibitors
  申请人：Tang Jun

  公开号：US20090018156A1

  公开（公告）日：2009-01-15

  The present invention provides pyrrolo pyridine compounds, compositions containing the same, as well as processes for the preparation and their use as pharmaceutical agents.

  本发明提供吡咯吡啶化合物，含有这些化合物的组合物，以及制备这些化合物的过程和它们作为药物的用途。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2007090141A2

  公开（公告）日：2007-08-09

  [EN] The present invention provides ethyl pyrazole compounds, compositions containing the same, as well as processes for the preparation and their use as pharmaceutical agents.
  [FR] La présente invention concerne des composés de pyrazole d'éthyle, les compositions contenant ces composés, leurs procédés de préparation et leur utilisation comme agents pharmaceutiques.