1-(4-methoxyphenyl)-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione | 633287-91-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-methoxyphenyl)-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione
• 英文别名: 3-(2,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)-3,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6,6-dimethyl-3-trifluoromethyl-1H-indole-2,4-dione；1-(4-methoxyphenyl)-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione；1-(4-methoxyphenyl)-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
• CAS: 633287-91-9
• 化学式: C₂₈H₂₆F₃N₃O₄
• 分子量: 525.527
• InChiKey: SIONQJFIRLZVBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  38
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  79
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-[(4-甲氧苯基)氨基]-5,5-二甲基-1-环己-2-烯酮 、 methyl 3,3,3-trifluoro-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1Н-pyrazol-4-ylidene)propanoate 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以79%的产率得到1-(4-methoxyphenyl)-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione
  参考文献：
  名称：

  Modification of biologically active amides and amines with fluorine-containing heterocycles 6. Methyl 3,3,3-trifluoro-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)propionate in cyclocondensation with 1,3-binucleophiles

  摘要：

  3,3,3-三氟-2-(3-甲基-5-氧代-1-苯基-1,5-二氢-4H-吡唑-4-亚基)丙酸甲酯与1,3-双亲核试剂(N -苄基脲、N-取代的3-氨基巴豆酸酯、N-取代的3-氨基环己烯酮和6-氨基尿酰基），导致形成含氟研究了杂环3-甲基-1-苯基吡唑-5-酮衍生物。

  DOI：

  10.1007/s11172-012-0272-6

文献信息

• INDOLEDIONE DERIVATIVE
  申请人：MSD K.K.

  公开号：EP2145884B1

  公开（公告）日：2014-08-06
• Synthesis and Evaluation of a Novel Indoledione Class of Long Chain Fatty Acid Elongase 6 (ELOVL6) Inhibitors
  作者：Toshiyuki Takahashi、Tsuyoshi Nagase、Takahide Sasaki、Akira Nagumo、Ken Shimamura、Yasuhisa Miyamoto、Hidefumi Kitazawa、Maki Kanesaka、Ryo Yoshimoto、Katsumi Aragane、Shigeru Tokita、Nagaaki Sato

  DOI：10.1021/jm900391x

  日期：2009.5.28

  Novel indoledione derivatives were synthesized and evaluated as long chain fatty acid elongase 6 (ELOVL6) inhibitors. Systematic optimization of an indole class of lead 1 led to the identification of potent ELOVL6 selective inhibitors. Representative inhibitor 37 showed sustained plasma exposure and good liver penetrability in mice. After oral administration, 37 potently inhibited ELOVL6 activity in the liver in mice.
• US8106086B2
  申请人：——

  公开号：US8106086B2

  公开（公告）日：2012-01-31