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2-[2-amino-3-cyano-6-methyl-4,4-bis(trifluoromethyl)-1-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester

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2-[2-amino-3-cyano-6-methyl-4,4-bis(trifluoromethyl)-1-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester
SpectraBase Compound ID 67PyURztjjr
InChI InChI=1S/C20H19F6N3O2S/c1-10-8-18(19(21,22)23,20(24,25)26)12(9-27)15(28)29(10)16-14(17(30)31-2)11-6-4-3-5-7-13(11)32-16/h8H,3-7,28H2,1-2H3
InChIKey WVQYFMUFAUWMNY-UHFFFAOYSA-N
Mol Weight 479.44 g/mol
Molecular Formula C20H19F6N3O2S
Exact Mass 479.110217 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EOvCylbSeiM
Name 2-[2-Amino-3-cyano-6-methyl-4,4-bis(trifluoromethyl)-1-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[B]thiophene-3-carboxylic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 479.110217014 u
Formula C20H19F6N3O2S
InChI InChI=1S/C20H19F6N3O2S/c1-10-8-18(19(21,22)23,20(24,25)26)12(9-27)15(28)29(10)16-14(17(30)31-2)11-6-4-3-5-7-13(11)32-16/h8H,3-7,28H2,1-2H3
InChIKey WVQYFMUFAUWMNY-UHFFFAOYSA-N
Molecular Weight 479.441 g/mol
SMILES C1(C(=C(N)N(C2=C(C=3CCCCCC3S2)C(=O)OC)C(=C1)C)C#N)(C(F)(F)F)C(F)(F)F