About 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid (PubChem CID 156848928) has the molecular formula C25H19ClF3N3O2S
and a molecular weight of 517.96 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid |
|---|
| PubChem CID | 156848928 |
|---|
| Molecular Formula | C25H19ClF3N3O2S |
|---|
| Molecular Weight | 517.96 g/mol |
|---|
| Exact Mass | 517.08 |
|---|
| IUPAC Name | 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid |
|---|
| SMILES | CC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1 |
|---|
| InChI | InChI=1S/C25H19ClF3N3O2S/c1-13(2)21-20(15-8-9-19(26)18(11-15)25(27,28)29)31-24(35-21)32-22-17(23(33)34)10-16(12-30-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,33,34)(H,30,31,32) |
|---|
| InChIKey | NHIUMFIOMSKGHR-UHFFFAOYSA-N |
|---|
| XLogP | 8.11 |
|---|
| TPSA | 75.11 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.96 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic 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-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid (CID 156848928) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid?
The InChIKey is NHIUMFIOMSKGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S/c1-13(2)21-20(15-8-9-19(26)18(11-15)25(27,28)29)31-24(35-21)32-22-17(23(33)34)10-16(12-30-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid?
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid has a molecular weight of 517.96 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 156848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).