2628280-40-8 (帕罗韦德,Nirmatrelvir)

CAS号:
2628280-40-8
中文名称:
帕罗韦德
英文名称:
Nirmatrelvir
分子式:
C23H32F3N5O4
分子量:
499.5265
简介:
Nirmatrelvir (PF-07321332) 是一种有效的口服活性 SARS-CoV 3CLPRO 抑制剂。Nirmatrelvir (PF-07321332) 对 SARS-CoV-2 病毒有针对性,可用于 COVID-19 研究。

帕罗韦德(2628280-40-8)名称与标识符

名称

中文别名:
奈玛特韦;
英文别名:
GTPL11503;7R9A5P7H32;PF07321332;PF 07321332;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;Unii-7R9A5P7H32;PF-07321332;Nirmatrelvir;Paxlovid;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-((1S)-1-Cyano-2-((3S)-2-oxopyrrolidin-3-yl)ethyl)-6,6-dimethyl-3-(3-methyl-N-(trifluoroacetyl)-L-valyl)-3-azabicyclo(3.1.0)hexane-2-carboxamide;(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[;HY-138687;3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-((1S)-1-cyano-2-((3S)-2-oxo-3-pyrrolidinyl)ethyl)-3-((2S)-3,3-dimethyl-1-oxo-2-((2,2,2-trifluoroacetyl)amino)butyl)-6,6-dimethyl-, (1R,2S,5S)-;3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)-;2628280-40-8 (Unlabelled);EX-A5024;1ST168892;NIRMATRELVIR [JAN];SARS-CoV-2 3CLpro Inhibitor PF-07321332;(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;science.abl4784, 6;Z4994097664;BDBM496902;(1R,2S,5S)-N-((S)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;CHEMBL4802135;NIRMATRELVIR [INN];AC-35259;1ST168892D9;870124 More info PF-00835231;EN300-28333908;Nirmatrelvir [USAN];2628280-40-8;NIRMATRELVIR [WHO-DD];PF07321332(nirmatrelvir)?;D12244;example E61 [WO2021250648A1];Paxlovid (nirmatrelvir + ritonavir);ZGW;DTXSID501336829;SCHEMBL24108848;PF07321332(nirmatrelvir);DB-387718;AT31194;Paxlovid-d9;PAXLOVID COMPONENT PF-07321332;CS-0166635;PAXLOVID COMPONENT NIRMATRELVIR;(1S,3aS,4aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxotetrahydro-1H-pyrrol-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-1-oxo-2-[(trifluoroacetyl)amino]butyl]-4,4-dimethyl-2,3,3a,4a-tetrahydro-1H-cyclopropa[1,2-c]pyrrole-1-carboxamide;CHEBI:170007;SARS-CoV-2-3CL Protease Inhibitor PF-07321332;WHO 12161;Nirmatrelvir (JAN/USAN);

标识符

MDL:
MFCD34473213
InChIKey:
LIENCHBZNNMNKG-OJFNHCPVSA-N
Inchi:
1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
SMILES:
FC(C(N([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(N1C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]1([H])C(N([H])[C@]([H])(C#N)C([H])([H])[C@@]1([H])C(N([H])C([H])([H])C1([H])[H])=O)=O)=O)=O)(F)F

帕罗韦德(2628280-40-8)物化性质

计算特性

  • 精确分子量 : 499.24063901 g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 7
  • 同位素质量 : 499.24063901 g/mol
  • 重原子数量 : 35
  • 复杂度 : 964
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.2
  • 拓扑分子极性表面积 : 131
  • 分子量 : 499.5