About 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide
3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide (PubChem CID 156852792) has the molecular formula C20H20F4N4O2
and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide.
Molecular Properties
| Compound Name | 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide |
|---|
| PubChem CID | 156852792 |
|---|
| Molecular Formula | C20H20F4N4O2 |
|---|
| Molecular Weight | 424.40 g/mol |
|---|
| Exact Mass | 424.15 |
|---|
| IUPAC Name | 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide |
|---|
| SMILES | CC(N)=C(/C=N/c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1)C(=O)NCCO |
|---|
| InChI | InChI=1S/C20H20F4N4O2/c1-12(25)18(19(30)27-4-5-29)11-28-16-2-3-26-17(10-16)8-13-6-14(20(22,23)24)9-15(21)7-13/h2-3,6-7,9-11,29H,4-5,8,25H2,1H3,(H,27,30)/b18-12?,28-11+ |
|---|
| InChIKey | YEDAAJACTCUDTH-QJCOTNLMSA-N |
|---|
| XLogP | 2.87 |
|---|
| TPSA | 100.60 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 424.40 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide 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 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide?
The IUPAC name of 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide (CID 156852792) is 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide.
What is the SMILES notation for 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide?
The canonical SMILES for 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide is CC(N)=C(/C=N/c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1)C(=O)NCCO.
What is the InChIKey of 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide?
The InChIKey is YEDAAJACTCUDTH-QJCOTNLMSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-12(25)18(19(30)27-4-5-29)11-28-16-2-3-26-17(10-16)8-13-6-14(20(22,23)24)9-15(21)7-13/h2-3,6-7,9-11,29H,4-5,8,25H2,1H3,(H,27,30)/b18-12?,28-11+.
What are the key properties of 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide?
3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide has a molecular weight of 424.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide is sourced from PubChem (CID 156852792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).