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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide

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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
SpectraBase Compound ID LXc9d9Btugv
InChI InChI=1S/C20H13ClF3N5OS/c21-15-7-6-12(20(22,23)24)8-16(15)28-17(30)10-31-19-14-9-27-29(18(14)25-11-26-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,28,30)
InChIKey YLEYOASVQXVYNI-UHFFFAOYSA-N
Mol Weight 463.87 g/mol
Molecular Formula C20H13ClF3N5OS
Exact Mass 463.048143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AewY8fs7yma
Name N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[(1-phenyl-1H-pyrazolo[3,4-D]pyrimidin-4-yl)sulfanyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 463.048143421 u
Formula C20H13ClF3N5OS
InChI InChI=1S/C20H13ClF3N5OS/c21-15-7-6-12(20(22,23)24)8-16(15)28-17(30)10-31-19-14-9-27-29(18(14)25-11-26-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,28,30)
InChIKey YLEYOASVQXVYNI-UHFFFAOYSA-N
Molecular Weight 463.866 g/mol
SMILES N(C=1C=C(C(F)(F)F)C=CC1Cl)C(CSC=1C2=C(N(N=C2)C2=CC=CC=C2)N=CN1)=O