About 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 135256111) has the molecular formula C23H17F3N8O2
and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
Molecular Properties
| Compound Name | 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid |
|---|
| PubChem CID | 135256111 |
|---|
| Molecular Formula | C23H17F3N8O2 |
|---|
| Molecular Weight | 494.44 g/mol |
|---|
| Exact Mass | 494.14 |
|---|
| IUPAC Name | 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid |
|---|
| SMILES | CC(Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(F)(F)F)n3)nn2)n1)C(=O)O |
|---|
| InChI | InChI=1S/C23H17F3N8O2/c1-13(21(35)36)28-22-30-17(15-5-2-4-14(8-15)10-27)9-18(31-22)19-12-34(33-32-19)11-16-6-3-7-20(29-16)23(24,25)26/h2-9,12-13H,11H2,1H3,(H,35,36)(H,28,30,31) |
|---|
| InChIKey | DOAYULDRHGSPMB-UHFFFAOYSA-N |
|---|
| XLogP | 3.62 |
|---|
| TPSA | 142.50 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 494.44 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (CID 135256111) is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is CC(Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(F)(F)F)n3)nn2)n1)C(=O)O.
What is the InChIKey of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is DOAYULDRHGSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O2/c1-13(21(35)36)28-22-30-17(15-5-2-4-14(8-15)10-27)9-18(31-22)19-12-34(33-32-19)11-16-6-3-7-20(29-16)23(24,25)26/h2-9,12-13H,11H2,1H3,(H,35,36)(H,28,30,31).
What are the key properties of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 494.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 135256111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).