Quantum Computational, Structural Characterization, Hirshfeld Surface, Electronic Properties and Molecular Docking Studies on N-(2,3,5,6-Tetra­Fluoropyridin-4-yl) Formamide

In this study, the structural, spectroscopic, and electronic properties of N-(2,3,5,6-Tetrafluoropyridin-4-yl) formamide compound were investigated theoretically using the DFT/B3LYP method and 6-311++G(d,p) basis set. The obtained results were compared with geometric structure and 1H-NMR data known in the literature and were seen to be compatible. Characters of intermolecular interactions were explained by Hirshfeld surface analysis and molecular electrostatic potential map analysis. Electronic properties of the N-(2,3,5,6-Tetra­fluoropyridin-4-yl) formamide compound were calculated considering frontier molecular orbital analysis. ADME study, conducted according to Lipinski’s five criteria, revealed drug similarity properties of the N-(2,3,5,6-Tetrafluoropyridin-4-yl) formamide compound. In the last part of this study, the effect of nucleophilic substitution reactions on biochemical interactions between the perfluorinated compound and target protein was tested by molecular docking method using the Carbonic Anhydrase I (4WR7) enzyme.