N-{3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N'-[4-(trifluoromethyl)phenyl]urea | 945865-05-4

• 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'-[4-(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-(4-(trifluoromethyl)phenyl)urea；1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• CAS: 945865-05-4
• 化学式: C₂₆H₂₁F₃N₆O
• 分子量: 490.488
• InChiKey: XMVDDSSINBJQNA-UHFFFAOYSA-N

物化性质

• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  36
• 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：
  6

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 、 4-三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'-[4-(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

• [EN] CRYSTALLINE FORMS OF C21H22CI2N4O2<br/>[FR] FORMES CRISTALLINES DE C21H22CI2N4O2
  申请人：BIOMED VALLEY DISCOVERIES INC

  公开号：WO2016123574A1

  公开（公告）日：2016-08-04

  The present invention provides crystalline forms of a compound of formula (I). Also provided are pharmaceutical compositions that include the provided crystalline forms and methods of using the provided crystalline forms and pharmaceutical compositions for the treatment of cancer. It has been discovered that crystalline forms of 4-(5-Chloro-2- isopropylaminopyridin-4-yl)-1 H-pyrrole-2-carboxylic acid [1 -(3-chlorophenyl)-2- hydroxyethyl]amide can be prepared which exhibit improved properties, e.g. surprisingly improved stability and improved solubility characteristics. Thus, the present invention provides crystalline 4-(5-Chloro-2- isopropylaminopyridin-4-yl)-1H-pyrrole-2-carboxylic acid [1 -(3-chlorophenyl)-2- hydroxyethyljamide.

  本发明提供了式（I）化合物的晶体形式。还提供了包括所提供的晶体形式的药物组合物以及使用所提供的晶体形式和药物组合物治疗癌症的方法。发现可以制备4-（5-氯-2-异丙基氨基吡啶-4-基）-1H-吡咯-2-羧酸[1-（3-氯苯基）-2-羟乙基]酰胺的晶体形式，其具有改进的特性，例如惊人的稳定性和改进的溶解性特性。因此，本发明提供了晶体4-（5-氯-2-异丙基氨基吡啶-4-基）-1H-吡咯-2-羧酸[1-（3-氯苯基）-2-羟乙基]酰胺。
• 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。
• CRYSTALLINE FORMS OF C21H22Cl2N4O2
  申请人：BIOMED VALLEY DISCOVERIES, INC.

  公开号：US20170320851A1

  公开（公告）日：2017-11-09

  The present invention provides crystalline forms of a compound of formula (I): Also provided are pharmaceutical compositions that include the provided crystalline forms and methods of using the provided crystalline forms and pharmaceutical compositions for the treatment of cancer.

  本发明提供了公式（I）化合物的晶体形式。还提供包含所提供晶体形式的药物组合物以及使用所提供的晶体形式和药物组合物治疗癌症的方法。
• CRYSTALLINE C21H22Cl2N4O2 MALONATE
  申请人：BIOMED VALLEY DISCOVERIES, INC.

  公开号：US20160221988A1

  公开（公告）日：2016-08-04

  The present invention provides a malonate salt of a compound of formula (I): which is a crystalline salt. Also provided are pharmaceutical compositions that include the provided malonate salt and methods of using the provided crystalline forms and pharmaceutical compositions for the treatment of cancer.

  本发明提供了公式（I）化合物的马隆酸盐，该盐为晶体盐。还提供了包含所提供的马隆酸盐的药物组合物以及使用所提供的晶体形式和药物组合物治疗癌症的方法。
• Crystalline forms of C21H22Cl2N4O2
  申请人：BIOMED VALLEY DISCOVERIES, INC.

  公开号：US10183927B2

  公开（公告）日：2019-01-22

  The present invention provides crystalline forms of a compound of formula (I): Also provided are pharmaceutical compositions that include the provided crystalline forms and methods of using the provided crystalline forms and pharmaceutical compositions for the treatment of cancer.

  本发明提供了式 (I) 化合物的结晶形式： 还提供了包括所提供晶体形式的药物组合物，以及使用所提供晶体形式和药物组合物治疗癌症的方法。