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比托派汀 | 845614-11-1

比托派汀
Bitopertin
845614-11-1
C21H20F7N3O4S
543.455028533936
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:比托派汀结构式
比托派汀价格
简介
Bitopertin 是一种有效的非竞争性glycine reuptake 抑制剂,抑制甘氨酸摄取,IC50 为 25 nM。
名称和标识符
MDL MFCD18251496
InChIKey YUUGYIUSCYNSQR-LBPRGKRZSA-N
Inchi 1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
SMILES C(N1CCN(C2N=CC(C(F)(F)F)=CC=2F)CC1)(C1C=C(S(=O)(=O)C)C=CC=1O[C@@H](C)C(F)(F)F)=O
别名信息
- 中文别名 -
  • (s)-[4-(3-氟-5-三氟甲基吡啶-2-基)哌嗪-1-基][5-(甲磺酰基)-2-(2,2,2-三氟-1-甲基乙氧基)苯基]甲酮
  • 比托派汀
- 英文别名 -
  • Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-
  • Bitopertin
  • [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone
  • [4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
  • Paliflutine
  • (S)-[4-(3-fluoro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
  • [4-(3-fluoro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
  • Paliflutine [INN]
  • RG 1678
  • RG-1678
  • RO4917838
  • RO-4917838
  • RG1678
  • Q8L6AN59YY
  • (S)-(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone
  • (S)-(4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-y
  • [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]phenyl]methanone (ACI)
  • Piperazine, 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-4-[5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]benzoyl]- (9CI)
  • (S)-[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl]methanone
  • [4-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
  • R 1678
  • Ro 4917939
物化性质
实验特性
LogP 5.01870
PSA 88.19000
密度 1.444
计算特性
精确分子量 543.10600
氢键供体数量 0
氢键受体数量 13
可旋转化学键数量 5
重原子数量 36
复杂度 872
拓扑分子极性表面积 88.2
合成路线

合成路线:2 步

反应条件:
参考文献:
Selective GlyT1 Inhibitors: Discovery of [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a Promising Novel Medicine To Treat Schizophrenia
Pinard, Emmanuel; et al, Journal of Medicinal Chemistry, 2010, 53(12), 4603-4614

合成路线:2 步

反应条件:
参考文献:
Selective GlyT1 Inhibitors: Discovery of [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a Promising Novel Medicine To Treat Schizophrenia
Pinard, Emmanuel; et al, Journal of Medicinal Chemistry, 2010, 53(12), 4603-4614

合成路线:1 步

反应条件:
参考文献:
Selective GlyT1 Inhibitors: Discovery of [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a Promising Novel Medicine To Treat Schizophrenia
Pinard, Emmanuel; et al, Journal of Medicinal Chemistry, 2010, 53(12), 4603-4614

合成路线:3 步

反应条件:
参考文献:
Selective GlyT1 Inhibitors: Discovery of [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a Promising Novel Medicine To Treat Schizophrenia
Pinard, Emmanuel; et al, Journal of Medicinal Chemistry, 2010, 53(12), 4603-4614
相关文献
化合物详情(旧版)

SMILES

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(C)=O)C(=O)N2CCN(CC2)C3=C(F)C=C(C=N3)C(F)(F)F

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