Angewandte
Communications
Chemie
Click Chemistry
Hot Paper
Ultrafast Click Chemistry with Fluorosydnones
Hui Liu, Davide Audisio, Lucie Plougastel, Elodie Decuypere, David-Alexandre Buisson,
Oleksandr Koniev, Sergii Kolodych, Alain Wagner, Mourad Elhabiri, Anna Krzyczmonik,
Sarita Forsback, Olof Solin, Vꢀronique Gouverneur, and Frꢀdꢀric Taran*
Abstract: We report the synthesis and reactivity of 4-fluoro-
sydnones, a unique class of mesoionic dipoles displaying
exquisite reactivity towards both copper-catalyzed and strain-
promoted cycloaddition reactions with alkynes. Synthetic
access to these new mesoionic compounds was granted by
electrophilic fluorination of s-sydnone PdII precursors in the
presence of Selectfluor. Their reactions with terminal and cyclic
alkynes were found to proceed very rapidly and selectively,
affording 5-fluoro-1,4-pyrazoles with bimolecular rate con-
stants up to 104 mÀ1 sÀ1, surpassing those documented in the
literature with cycloalkynes. Kinetic studies were carried out to
unravel the mechanism of the reaction, and the value of
4-fluorosydnones was further highlighted by successful radio-
labeling with [18F]Selectfluor.
in vivo ligation applications.[2] Nitrones,[3] tetrazines,[4] and
diazo groups[5] are also suitable dipole partners for strained
cycloalkynes, but with the exception of tetrazines (k values up
to 103 mÀ1 sÀ1),[6] strain-promoted cycloadditions involving
cycloalkyne partners display lower second-order rate con-
stants, which typically range from 10À2 to 30mÀ1 sÀ1. Recently,
our group has identified sydnones as a new class of dipoles for
Cu-catalyzed cycloaddition with terminal alkynes, leading to
1,4-pyrazoles with complete control over regioselectivity; the
reaction was coined CuSAC (copper-catalyzed sydnone–
alkyne cycloaddition).[7] The copper-free version of this
reaction was reported by the group of J. W. Chin[8] and by
J. M. Murphy and co-workers.[9] In their work, sydnones were
found to react more slowly than azides with cyclic alkynes,
thereby limiting applicability as a bioorthogonal ligation
substrate. At the same time, we reported[10] that the presence
of a halogen in the 4-position has a beneficial impact on the
rate of the reaction, with the order of reactivity correlating
with halogen electronegativity (Cl > Br> I). In the best case,
4-chlorosydnones were ten times more reactive than azides
when reacted with bicyclo[6.1.0]nonyne (BCN, k values up to
1.6mÀ1 sÀ1),[10] and were found to be competent substrates for
terminal alkynes under Cu catalysis.[11] With these data in
mind, we aimed to develop a novel class of sydnones with the
most electronegative element, fluorine, in the 4-position. We
anticipated that these sydnones might serve as superior
substrates for bioorthogonal ligation; moreover, the cyclo-
addition of 4-fluorosydnones with terminal alkynes would
provide a new synthetic route to 5-fluoro-1,4-pyrazoles of
medicinal and agrochemical relevance. Herein, we report the
synthesis of 4-fluorosydnones, their ability to afford a large
collection of 5-fluoro-1,4-pyrazoles, and their exceptional
properties in the context of bioorthogonal chemistry
(Scheme 1).
C
lick chemistry and bioorthogonal reactions are exquisitely
suited for tracking biomolecules in their native environment,
and are therefore central to advance our understanding of
complex biological processes. As a result, tremendous efforts
have been deployed by the scientific community to enlarge
the arsenal of available bioorthogonal reactions that meet the
stringent requirements of rate, selectivity, and biocompatibil-
ity.[1] The copper-catalyzed (CuAAC) and strain-promoted
(SPAAC) azide–alkyne cycloaddition reactions are possibly
the most commonly used click reactions for in vitro as well as
[*] Dr. H. Liu, Dr. D. Audisio, L. Plougastel, E. Decuypere, D.-A. Buisson,
Dr. F. Taran
Service de Chimie Bio-organique et Marquage (SCBM)
IBITECS, CEA, Universitꢀ Paris-Saclay
91191 Gif-sur-Yvette (France)
E-mail: frederic.taran@cea.fr
Dr. O. Koniev, Dr. S. Kolodych
Syndivia SAS
Although several reports have described the synthesis and
use of 4-chloro-, 4-bromo-, and 4-iodosydnones,[12] no data are
available concerning the preparation of 4-fluorosydnones.
Preliminary studies focused on the direct electrophilic
fluorination of 4-H-sydnones but this process proved unsuc-
cessful.[13] The demonstration that aryl–fluorine bond forma-
tion can be induced by reductive elimination from high-valent
PdIV complexes[14] led us to consider this strategy as a possible
route towards 4-fluorosydnones. This approach requires the
formation of stable sydnone palladium complexes 2 with a
650 Boulevard Gonthier O’Andernach, 67400 Illkirch (France)
Dr. A. Wagner
Laboratory of Functional Chemo-Systems UMR 7199 CNRS-UdS
67401 Illkirch (France)
Dr. M. Elhabiri
Laboratory of Bioorganic and Medicinal Chemistry
UMR 7509 CNRS, ECPM
25, rue Becquerel, 67200 Strasbourg (France)
A. Krzyczmonik, Dr. S. Forsback, Prof. O. Solin
Turku PET Centre and Department of Chemistry
University of Turku, 20520 Turku (Finland)
À
C Pd s bond. Inspired by this work, we synthesized com-
Prof. V. Gouverneur
Chemistry Research Laboratory, University of Oxford
12 Mansfield Road, Oxford OX1 3TA (UK)
plexes 2a and 2b by reaction of 4-bromo- and 4-iodo-sydnone
1a and 1b with zerovalent Pd(dba)2 and triphenylphosphine
at room temperature.[15] In addition, the new bipyridine
s-sydnonyl Pd complexes 2c–2g were obtained upon gentle
Supporting information for this article can be found under:
Angew. Chem. Int. Ed. 2016, 55, 1 – 6
ꢀ 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
1
These are not the final page numbers!