3-(三氟甲基)-6,7-二氢-5H-吡咯并[3,4-b]吡啶 | 905273-66-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 中文名称: 3-(三氟甲基)-6,7-二氢-5H-吡咯并[3,4-b]吡啶
• 英文名称: (d)-3-trifluoromethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine
• 英文别名: 3-trifluoromethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine；3-trifluoromethyl-5,7-dihydro-pyrrolo[3,4-b]pyridin；3-(Trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-B]pyridine
• CAS: 905273-66-7
• 化学式: C₈H₇F₃N₂
• mdl: MFCD13191710
• 分子量: 188.152
• InChiKey: SXVAWVOBVDWMMD-UHFFFAOYSA-N

物化性质

• 沸点：
  207.8±35.0 °C(Predicted)
• 密度：
  1.331±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  24.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (S)-2-(1-甲基-2,2,2-三氟乙氧基)-5-甲基磺酰基苯甲酸 、 3-(三氟甲基)-6,7-二氢-5H-吡咯并[3,4-b]吡啶 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [5-methylsulfonyl-2-[(1S)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
  参考文献：
  名称：

  Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors

  摘要：

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.124
• 作为产物：
  描述：

  3-Trifluoromethyl-6-trityl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine 在 三氟乙酸 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 3-(三氟甲基)-6,7-二氢-5H-吡咯并[3,4-b]吡啶
  参考文献：
  名称：

  Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors

  摘要：

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.124

文献信息

• Heterocyclic-substituted phenyl methanones
  申请人：Jolidon Synese

  公开号：US20060178381A1

  公开（公告）日：2006-08-10

  The present invention relates to compounds of formula I wherein R 1 , R 2 , and are defined in the specification and to pharmaceutically acceptable acid addition salts thereof.

  本发明涉及式I的化合物 其中 R 1 ， R 2 ，并在规范中定义，并且其药学上可接受的酸盐。
• Preparation of dihydropyrrol derivatives as intermediates
  申请人：Pfleger Christophe

  公开号：US20090143589A1

  公开（公告）日：2009-06-04

  The invention is concerned with a new scalable process for the preparation of compounds of formula I comprising a new process for the preparation of the key intermediate, a dihydropyrrole derivative formula II or a salt thereof.

  这项发明涉及一种新的可扩展过程，用于制备化合物I，包括一种用于制备关键中间体二氢吡咯衍生物化合物II或其盐的新过程。
• PREPARATION OF DIHYDROPYRROL DERIVATIVES AS INTERMEDIATES
  申请人：Pfleger Christophe

  公开号：US20120041205A1

  公开（公告）日：2012-02-16

  The invention is concerned with a new scalable process for the preparation of compounds of formula I comprising a new process for the preparation of the key intermediate, a dihydropyrrole derivative formula II or a salt thereof.

  本发明涉及一种制备I式化合物的新的可扩展过程，包括制备关键中间体，即二氢吡咯衍生物II或其盐的新过程。
• HETEROCYCLIC-SUBSTITUTED PHENYL METHANONES
  申请人：Jolidon Synese

  公开号：US20090203665A1

  公开（公告）日：2009-08-13

  The present invention relates to compounds of formula I wherein R 1 , R 2 , and are defined in the specification and to pharmaceutically acceptable acid addition salts thereof.

  本发明涉及式I的化合物，其中R1，R2和在规范中定义，并且其药学上可接受的酸加合盐。
• HETEROCYCLIC SUBSTITUTED PHENYL METHANONES AS INHIBITORS OF THE GLYCINE TRANSPORTER 1
  申请人：F. Hoffmann-Roche AG

  公开号：EP1848694A1

  公开（公告）日：2007-10-31