About N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876875) has the molecular formula C24H27F3N8O2
and a molecular weight of 516.53 g/mol. Its IUPAC name is N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
|---|
| PubChem CID | 58876875 |
|---|
| Molecular Formula | C24H27F3N8O2 |
|---|
| Molecular Weight | 516.53 g/mol |
|---|
| Exact Mass | 516.22 |
|---|
| IUPAC Name | N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
|---|
| SMILES | Cc1cc(N2CCN(CCO)CC2)nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1 |
|---|
| InChI | InChI=1S/C24H27F3N8O2/c1-16-13-21(35-9-7-34(8-10-35)11-12-36)31-23(29-16)33-32-22(37)20-6-5-19(15-28-20)30-18-4-2-3-17(14-18)24(25,26)27/h2-6,13-15,30,36H,7-12H2,1H3,(H,32,37)(H,29,31,33) |
|---|
| InChIKey | NVGCIFAPMGSIJI-UHFFFAOYSA-N |
|---|
| XLogP | 2.81 |
|---|
| TPSA | 118.54 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 516.53 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide 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 N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876875) is N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cc(N2CCN(CCO)CC2)nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is NVGCIFAPMGSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-16-13-21(35-9-7-34(8-10-35)11-12-36)31-23(29-16)33-32-22(37)20-6-5-19(15-28-20)30-18-4-2-3-17(14-18)24(25,26)27/h2-6,13-15,30,36H,7-12H2,1H3,(H,32,37)(H,29,31,33).
What are the key properties of N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 516.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).