(S)-2-[(4'-isopropoxybiphenyl-2-carbonyl)amino]quinoline-6-carboxylic acid {[(4-fluoro-benzyl)methyl-carbamoyl]phenyl-methyl}amide | 863491-70-7

• 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: (S)-2-[(4'-isopropoxybiphenyl-2-carbonyl)amino]quinoline-6-carboxylic acid {[(4-fluoro-benzyl)methyl-carbamoyl]phenyl-methyl}amide
• 英文别名: (S)-2-[(4'-isopropoxybiphenyl-2-carbonyl)amino]quinoline-6-carboxylic acid {[(4-fluorobenzyl)methylcarbamoyl]phenyl-methyl}amide；PF-02575799；N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
• CAS: 863491-70-7
• 化学式: C₄₂H₃₇FN₄O₄
• 分子量: 680.779
• InChiKey: HMTLPJFACYNTHS-KDXMTYKHSA-N

物化性质

• 沸点：
  854.9±65.0 °C(Predicted)
• 密度：
  1.263±0.06 g/cm3(Predicted)
• 溶解度：
  溶于二甲基亚砜

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  51
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  甲醇 、 (S)-2-[(4'-isopropoxybiphenyl-2-carbonyl)amino]quinoline-6-carboxylic acid {[(4-fluoro-benzyl)methyl-carbamoyl]phenyl-methyl}amide 在 oxone 、 palladium diacetate 作用下， 反应 4.0h， 生成 (S)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)-2-(4'-isopropoxy-3-methoxy-[1,1'-biphenyl]-2-carboxamido)quinoline-6-carboxamide
  参考文献：
  名称：

  Lead Diversification 2: Application to P38, gMTP and lead compounds

  摘要：

  Lead Diversification is a new technology platform developed at Pfizer for the functionalization of drug molecules using C-H activation. We describe its application to some drug programs such as P38 and gMTP and the development of some new plate based screens including a fluorination screen. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.033

文献信息

• Lead Diversification 2: Application to P38, gMTP and lead compounds
  作者：M. Abid Masood、Marc Bazin、Mark E. Bunnage、Andrew Calabrese、Mark Cox、Sally-Ann Fancy、Elizabeth Farrant、David W. Pearce、Manuel Perez、Laure Hitzel、Torren Peakman

  DOI：10.1016/j.bmcl.2011.11.033

  日期：2012.1

  Lead Diversification is a new technology platform developed at Pfizer for the functionalization of drug molecules using C-H activation. We describe its application to some drug programs such as P38 and gMTP and the development of some new plate based screens including a fluorination screen. (C) 2011 Elsevier Ltd. All rights reserved.