5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile
![5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile Structure](CAS/20200401/GIF/2117404-84-7.gif)
- CAS No.
- 2117404-84-7
- Chemical Name:
- 5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile
- Synonyms
- 5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile;2-Pyridinecarbonitrile, 5-[(4S)-5-acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-
- CBNumber:
- CB84902829
- Molecular Formula:
- C20H15F3N4O2
- Molecular Weight:
- 400.35
- MDL Number:
- MFCD31579863
- MOL File:
- 2117404-84-7.mol
- MSDS File:
- SDS
- TDS File:
- TDS
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile Properties
| Boiling point | 623.9±55.0 °C(Predicted) |
|---|---|
| Density | 1.42±0.1 g/cm3(Predicted) |
| storage temp. | Store at -20°C |
| solubility | DMSO:45.02(Max Conc. mg/mL);112.45(Max Conc. mM) |
| pka | 9.35±0.70(Predicted) |
| form | Solid |
| color | Light yellow to yellow |
| optical activity | [α]/D -21 to -29°, c =0.5 in methanol |
| InChI | 1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m0/s1 |
| InChIKey | PGIVGIFOWOVINL-SFHVURJKSA-N |
| SMILES | CC(N1C2=CC=CC(C(F)(F)F)=C2)=C(C(C)=O)[C@H](C3=CN=C(C#N)C=C3)NC1=O |
| FDA UNII | 9RWG27AN5N |
| UNSPSC Code | 12352202 |
| NACRES | NA.77 |
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile price
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| ChemScene | CS-0041052 | BAY-677 98.02% | 2117404-84-7 | 5mg | $49 | 2026-06-04 | Buy |
| ChemScene | CS-0041052 | BAY-677 98.02% | 2117404-84-7 | 10mg | $78 | 2026-06-04 | Buy |
| ChemScene | CS-0041052 | BAY-677 98.02% | 2117404-84-7 | 25mg | $168 | 2026-06-04 | Buy |
| ChemScene | CS-0041052 | BAY-677 98.02% | 2117404-84-7 | 50mg | $251 | 2026-06-04 | Buy |
| ChemScene | CS-0041052 | BAY-677 98.02% | 2117404-84-7 | 100mg | $381 | 2026-06-04 | Buy |
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile Chemical Properties, Uses, Production
Uses
BAY-677 is an inactive control for BAY-678. BAY-678 is an orally bioavailable, highly potent, selective and cell-permeable inhibitor of human neutrophil elastase (HNE), with an IC50 of 20 nM[1]. BAY-678 is also nominated as a chemical probe to the public via the Structural Genomics Consortium (SGC)[2].
Biological Activity
BAY-677 is the negative control probe for BAY-678, which is a human neutrophil elastase (HNE) inhibitor with >2,000-fold selectivity for HNE over a panel of 21 other serine proteases. For characterization details of BAY-678 and BAY-677, please visit the BAY-677 probe summary on the Structural Genomics Consortium (SGC) website.
BAY-678, the active HNE probe, is available from Sigma. To learn more about and purchase BAY-678, click here.
To learn about other SGC chemical probes for protein targets, visit sigma.com/sgc
storage
Store at -20°C
References
[1] von Nussbaum F, et al. Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem. 2015 Jul;10(7):1163-73.. DOI:10.1002/cmdc.201500131
[2] von Nussbaum F, et al. Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores. Bioorg Med Chem Lett. 2015 Oct 15;25(20):4370-81. DOI:10.1016/j.bmcl.2015.08.049
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile Preparation Products And Raw materials
Raw materials
Preparation Products
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile Suppliers
| Supplier | Tel | Country | ProdList | Advantage | |
|---|---|---|---|---|---|
| ShangHai Caerulum Pharma Discovery Co., Ltd. | 18149758185 18149758185 | sales-cpd@caerulumpharma.com | China | 3493 | 58 |
| Shanghai EFE Biological Technology Co., Ltd. | 021-65675885 18964387627 | info@efebio.com | China | 9799 | 58 |
| Shanghai YuanYe Biotechnology Co., Ltd. | 18916372613 | yanzihan@shyuanye.com | China | 87240 | 60 |
| Beijing Solarbio Science & Tecnology Co., Ltd. | 17801761073 18101056239 | 3193328036@qq.com | China | 28147 | 68 |
| BOC Sciences | 16314854226; +8616314854226 | inquiry@bocsci.com | United States | 19852 | 58 |
| TargetMol Chemicals Inc. | +1-781-999-5354; +1-00000000000 | marketing@targetmol.com | United States | 32431 | 58 |
| InvivoChem | +1-708-310-1919 +1-13798911105 | sales@invivochem.cn | United States | 6378 | 58 |
| ChemeGen(Shanghai) Biotechnology Co.,Ltd. | 18818260767 | sales@chemegen.com | China | 11123 | 58 |
| Shanghai hongqu biomedical technology co. LTD | 88888888888 | hongquchem@qq.com | China | 5123 | 58 |
| Chunchuang (Wuhan) Technology Co., Ltd | 15727060112 | yutianchun2007@126.com | China | 9869 | 58 |
