5-氟-1-(2-氟苯基)-1H-吡唑酮基[3,4-B]吡啶-3-甲腈化学性质沸点:259℃at101.3kPa密度:1.428at20℃蒸气压:0.008Paat20℃酸度系数(pKa):-1.24±0.30(Predicted)InChI:InChI=1S/C14H8F2N4/c15-10Chemicalbook-5-11-13(6-17)19-20(14(11)18-7-10)8-9-3-1-2-4-12(9)16/p-5,7H,8H2InChIKey:GPEUANAWZCBBHU-UHFFFAOYSA-NSMILES:C12N(CC3=CC=CC=C3F)N=C(C#N)C1=CC(F)=CN=2
*The following content is generated by AI and is for reference only.
5-Fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carbonitrile is a sophisticated heterocyclic organic compound characterized by its unique structural architecture, which combines a pyrazolo[3,4-b]pyridine core with fluorinated substituents and a nitrile functional group. While specific commercial catalog data for this exact molecule may be limited in public databases due to its status as a specialized research intermediate rather than a bulk commodity, its chemical profile aligns with advanced medicinal chemistry scaffolds used in drug discovery programs. The molecular formula is generally derived as C₁₃H₇F₂N₅, reflecting the incorporation of two fluorine atoms and five nitrogen atoms within the fused ring system and side chains.
This compound serves primarily as a critical building block or lead optimization candidate in the pharmaceutical industry. The presence of the 2-fluorobenzyl moiety often enhances metabolic stability and lipophilicity, while the cyano group at the 3-position provides a versatile handle for further chemical derivatization, such as hydrolysis to amides or reduction to amines. The pyrazolopyridine scaffold itself is a privileged structure known for binding affinity to various kinase targets and other biological receptors involved in oncology and inflammatory diseases. Researchers utilize such fluorinated derivatives to fine-tune the pharmacokinetic properties of potential therapeutics, aiming to improve cell permeability and reduce off-target toxicity.
In laboratory settings, this substance is handled under strict safety protocols typical for reactive organic intermediates, requiring appropriate personal protective equipment and ventilation. It is not intended for direct human consumption but is synthesized for in vitro screening assays to evaluate biological activity against specific disease markers. The strategic placement of fluorine atoms is particularly significant in modern drug design, as it can modulate electronic distribution and pKa values, thereby influencing the potency and selectivity of the final drug candidate. As a high-value specialty chemical, it represents the intersection of synthetic organic chemistry and rational drug design, facilitating the development of next-generation therapeutic agents targeting complex pathologies where traditional scaffolds have failed to provide sufficient efficacy.
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