About 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 134328771) has the molecular formula C29H28F3N5O3
and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide |
|---|
| PubChem CID | 134328771 |
|---|
| Molecular Formula | C29H28F3N5O3 |
|---|
| Molecular Weight | 551.57 g/mol |
|---|
| Exact Mass | 551.21 |
|---|
| IUPAC Name | 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide |
|---|
| SMILES | CNC(=O)c1ccnc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)c1 |
|---|
| InChI | InChI=1S/C29H28F3N5O3/c1-17-13-23(29(30,31)32)9-10-25(17)40-16-20-5-7-21(8-6-20)28(39)35-26-18(2)36-37(19(26)3)15-24-14-22(11-12-34-24)27(38)33-4/h5-14H,15-16H2,1-4H3,(H,33,38)(H,35,39) |
|---|
| InChIKey | DXYYBOLUJKDJIQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.46 |
|---|
| TPSA | 98.14 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 551.57 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide 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-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide (CID 134328771) is 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide is CNC(=O)c1ccnc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)c1.
What is the InChIKey of 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide?
The InChIKey is DXYYBOLUJKDJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-17-13-23(29(30,31)32)9-10-25(17)40-16-20-5-7-21(8-6-20)28(39)35-26-18(2)36-37(19(26)3)15-24-14-22(11-12-34-24)27(38)33-4/h5-14H,15-16H2,1-4H3,(H,33,38)(H,35,39).
What are the key properties of 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide?
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 134328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).