5-chloro-thiophene-2-carboxylic acid ((S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarba-moyl]-methyl}-pyrrolidin-3-yl)-amide | 913743-07-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 5-chloro-thiophene-2-carboxylic acid ((S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarba-moyl]-methyl}-pyrrolidin-3-yl)-amide
• 英文别名: 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenylcarbamoyl]-methyl}-pyrrolidin-3-YL)-amide；5-chloro-N-[(3S,4S)-4-fluoro-1-[2-[2-fluoro-4-(2-oxopyridin-1-yl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
• CAS: 913743-07-4
• 化学式: C₂₂H₁₉ClF₂N₄O₃S
• 分子量: 492.934
• InChiKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-bromo-[2-fluoro-4-(2-oxo-pyridin-1-yl)-phenyl]-acetamide 、 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-chloro-thiophene-2-carboxylic acid ((S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarba-moyl]-methyl}-pyrrolidin-3-yl)-amide
  参考文献：
  名称：

  Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit

  摘要：

  Starting from a hit identified by focused screening, 3-aminopyrrolidine factor Xa inhibitors were designed. The binding mode as determined by X-ray structural analysis as well as the pharmacokinetic behaviour of selected compounds is discussed. (C) 2009 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.12.025

文献信息

• US7820699B2
  申请人：——

  公开号：US7820699B2

  公开（公告）日：2010-10-26
• [EN] NOVEL CYCLIC AMINES<br/>[FR] NOUVELLES AMINES CYCLIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2006114401A2

  公开（公告）日：2006-11-02

  [EN] The invention is concerned with novel cyclic amines of formula (I) wherein X¹ to X³, Y¹ to Y³, R^1' , R^1'' and n are as defined in the description and in the claims, as well as physiologically acceptable salts thereof. These compounds inhibit the coagulation factor Xa and can be used as medicaments.
  [FR] L'invention concerne de nouvelles amines cycliques ayant la formule (I) dans laquelle X¹ à X³, Y¹ à Y³, R^1', R^1'' et n sont définis dans la description et les revendications ainsi que leurs sels physiologiquement acceptables. Ces composés inhibent le facteur de coagulation Xa et peuvent s'utiliser en tant que médicaments.
• Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit
  作者：Katrin Groebke Zbinden、Lilli Anselm、David W. Banner、Jörg Benz、Francesca Blasco、Guillaume Décoret、Jacques Himber、Bernd Kuhn、Narendra Panday、Fabienne Ricklin

  DOI：10.1016/j.ejmech.2008.12.025

  日期：2009.7

  Starting from a hit identified by focused screening, 3-aminopyrrolidine factor Xa inhibitors were designed. The binding mode as determined by X-ray structural analysis as well as the pharmacokinetic behaviour of selected compounds is discussed. (C) 2009 Elsevier Masson SAS. All rights reserved.