Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]piperidine-1-carboxylate | 1416137-40-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]piperidine-1-carboxylate
• 英文别名: propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]piperidine-1-carboxylate
• CAS: 1416137-40-0
• 化学式: C₂₁H₂₇FN₄O₄S
• 分子量: 450.534
• InChiKey: SGGZIUPJAKDCPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  93.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1,4,5,6-四氢吡咯并[3,4-C]吡唑 、 1,2-二氟-4-(甲磺酰基)苯 在 caesium carbonate 、 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 生成 Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor

  摘要：

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.119

文献信息

• From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor
  作者：Kentaro Futatsugi、Vincent Mascitti、Cristiano R.W. Guimarães、Nao Morishita、Cuiman Cai、Michael P. DeNinno、Hua Gao、Michael D. Hamilton、Richard Hank、Anthony R. Harris、Daniel W. Kung、Sophie Y. Lavergne、Bruce A. Lefker、Michael G. Lopaze、Kim F. McClure、Michael J. Munchhof、Cathy Preville、Ralph P. Robinson、Stephen W. Wright、Paul D. Bonin、Peter Cornelius、Yue Chen、Amit S. Kalgutkar

  DOI：10.1016/j.bmcl.2012.10.119

  日期：2013.1

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.