Chem
J-GLOBAL ID：201607018220610782   Nikkaji number：J3.514.620B

Verubecestat

ベルベセスタット
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C17H17F2N5O[O-]2[S+2]
Molecular formula furigana： C17-H17-F2-N5-O3-S
Molecular weight： 409.410
InChI： InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
InChI key： YHYKUSGACIYRML-KRWDZBQOSA-N
SMILES： CN1C(=N[C@@](C)(C[S+2]1([O-])[O-])c1cc(NC(=O)c2ccc(F)cn2)ccc1F)N
Systematic name  (4)：
  • N-(3-((2,5β-ジメチル-3-アミノ-5,6-ジヒドロ-2H-1,2,4-チアジアジン-1,1-ジオキシド)-5α-イル)-4-フルオロフェニル)-5-フルオロピリジン-2-カルボアミド
  • (5R)-3-アミノ-5-[2-フルオロ-5-(5-フルオロ-2-ピリジルカルボニルアミノ)フェニル]-5,6-ジヒドロ-2,5-ジメチル-2H-1,2,4-チアジアジン1,1-ジオキシド
  • (5R)-3-アミノ-5-[2-フルオロ-5-(5-フルオロピリジン-2-アミド)フェニル]-2,5-ジメチル-1,2,5,6-テトラヒドロ-1,2,4-チアジアジン-1,1-ジイウム-1,1-ビス(オラート)
  • (5R)-3-amino-5-[2-fluoro-5-(5-fluoropyridine-2-amido)phenyl]-2,5-dimethyl-1,2,5,6-tetrahydro-1,2,4-thiadiazine-1,1-diium-1,1-bis(olate)
Other name (5)：
  • N-(3-((2,5β-Dimethyl-3-amino-5,6-dihydro-2H-1,2,4-thiadiazine-1,1-dioxide)-5α-yl)-4-fluorophenyl)-5-fluoropyridine-2-carboxamide
  • Verubecestat/MK-8931
  • (5R)-3-Amino-5-[2-fluoro-5-(5-fluoro-2-pyridylcarbonylamino)phenyl]-5,6-dihydro-2,5-dimethyl-2H-1,2,4-thiadiazine 1,1-dioxide
  • ベルベセスタット
  • Verubecestat
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