Physicochemical Properties
| Molecular Formula | C25H24F6N6O2 |
| Molecular Weight | 554.48748588562 |
| Exact Mass | 554.186 |
| Elemental Analysis | C, 54.15; H, 4.36; F, 20.56; N, 15.16; O, 5.77 |
| CAS # | 1339955-03-1 |
| Related CAS # | Sitagliptin fenilalanil hydrochloride;1339954-75-4 |
| PubChem CID | 164886617 |
| Appearance | White to off-white solid powder |
| LogP | 2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 39 |
| Complexity | 846 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C(C1=NN=C2CN(C(=O)C[C@H](NC(=O)[C@@H](N)CC3C=CC=CC=3)CC3C=C(F)C(F)=CC=3F)CCN12)(F)(F)F |
| InChi Key | FFZDVHCAHYOEPA-UZLBHIALSA-N |
| InChi Code | InChI=1S/C25H24F6N6O2/c26-17-12-19(28)18(27)10-15(17)9-16(33-23(39)20(32)8-14-4-2-1-3-5-14)11-22(38)36-6-7-37-21(13-36)34-35-24(37)25(29,30)31/h1-5,10,12,16,20H,6-9,11,13,32H2,(H,33,39)/t16-,20+/m1/s1 |
| Chemical Name | (2S)-2-amino-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-phenylpropanamide |
| Synonyms | Sitagliptin fenilalanil; 1339955-03-1; Sitagliptin fenilalanil [INN]; LR99Q6X62V; Benzenepropanamide, alpha-amino-N-[(1R)-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]-, (alphaS)-; (2S)-2-Amino-N-((2R)-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)-3-phenylpropanamide; (2S)-2-amino-N-{(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl}-3-phenylpropanamide; (alphaS)-alpha-Amino-N-((1R)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)benzenepropanamide; |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | DPP-4 (dipeptidyl aminopeptidase 4) |
| References |
[1]. International Nonproprietary Names for Pharmaceutical Substances (INN). WHO Drug Information, Vol. 36, No. 2, 2022. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~450.86 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.75 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.75 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8035 mL | 9.0173 mL | 18.0346 mL | |
| 5 mM | 0.3607 mL | 1.8035 mL | 3.6069 mL | |
| 10 mM | 0.1803 mL | 0.9017 mL | 1.8035 mL |