5-methyl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile | 777096-63-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-methyl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
• CAS: 777096-63-6
• 化学式: C₁₄H₉F₃N₂
• 分子量: 262.234
• InChiKey: RGIHPOLAQDTRFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.95
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  36.68
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5-methyl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile 在 双氧水 、 sodium acetate 作用下， 以 1,4-二氧六环 、 溶剂黄146 为溶剂， 反应 9.0h， 生成 5-Methyl-6-oxo-4-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridine-2-carbonitrile
  参考文献：
  名称：

  Synthesis of 1H-pyridin-2-one derivatives as potent and selective farnesyltransferase inhibitors

  摘要：

  Two novel series of potent and selective FTase inhibitors have been synthesized using structure-based design. Medicinal chemistry efforts led to the discovery of compound 4e with potent cellular activity and good oral bioavailability in dog. A synthetic route toward novel heterocycles 1,5-dimethyl-6-oxo-4-aryl-1,6-dihydro-pyridine-2-carbonitrile was established. The structure of compound 5c was confirmed by X-ray crystallography. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.004
• 作为产物：
  描述：

  2-氟-3-碘-5-甲基吡啶 在 四(三苯基膦)钯 、 sodium carbonate 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醇 、 二甲基亚砜 、 甲苯 为溶剂， 生成 5-methyl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
  参考文献：
  名称：

  Synthesis of 1H-pyridin-2-one derivatives as potent and selective farnesyltransferase inhibitors

  摘要：

  Two novel series of potent and selective FTase inhibitors have been synthesized using structure-based design. Medicinal chemistry efforts led to the discovery of compound 4e with potent cellular activity and good oral bioavailability in dog. A synthetic route toward novel heterocycles 1,5-dimethyl-6-oxo-4-aryl-1,6-dihydro-pyridine-2-carbonitrile was established. The structure of compound 5c was confirmed by X-ray crystallography. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.004