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

View entire compound with spectra: 2 NMR

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
SpectraBase Compound ID FloJzTbe5X1
InChI InChI=1S/C21H13F6N5OS/c22-20(23,24)12-6-13(21(25,26)27)8-14(7-12)31-17(33)10-34-19-16-9-30-32(18(16)28-11-29-19)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,31,33)
InChIKey RAIJIXXIAVUDGH-UHFFFAOYSA-N
Mol Weight 497.42 g/mol
Molecular Formula C21H13F6N5OS
Exact Mass 497.0745 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DjQbt94F2Bx
Name N-[3,5-bis(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 497.074500210 u
Formula C21H13F6N5OS
InChI InChI=1S/C21H13F6N5OS/c22-20(23,24)12-6-13(21(25,26)27)8-14(7-12)31-17(33)10-34-19-16-9-30-32(18(16)28-11-29-19)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,31,33)
InChIKey RAIJIXXIAVUDGH-UHFFFAOYSA-N
Molecular Weight 497.419 g/mol
SMILES N(C=1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C(CSC=1C2=C(N(N=C2)C=2C=CC=CC2)N=CN1)=O