About 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030340) has the molecular formula C27H21F3N6OS
and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide |
|---|
| PubChem CID | 51030340 |
|---|
| Molecular Formula | C27H21F3N6OS |
|---|
| Molecular Weight | 534.57 g/mol |
|---|
| Exact Mass | 534.14 |
|---|
| IUPAC Name | 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide |
|---|
| SMILES | Cc1cnn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)c1 |
|---|
| InChI | InChI=1S/C27H21F3N6OS/c1-16-12-32-36(14-16)22-10-20(27(28,29)30)9-21(11-22)33-25(37)18-6-5-17(2)23(8-18)34-26-35-24(15-38-26)19-4-3-7-31-13-19/h3-15H,1-2H3,(H,33,37)(H,34,35) |
|---|
| InChIKey | XMNIYRBRTMGBAK-UHFFFAOYSA-N |
|---|
| XLogP | 7.02 |
|---|
| TPSA | 84.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.57 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide 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 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030340) is 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cnn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is XMNIYRBRTMGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS/c1-16-12-32-36(14-16)22-10-20(27(28,29)30)9-21(11-22)33-25(37)18-6-5-17(2)23(8-18)34-26-35-24(15-38-26)19-4-3-7-31-13-19/h3-15H,1-2H3,(H,33,37)(H,34,35).
What are the key properties of 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 534.57 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).