About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10962508) has the molecular formula C28H26ClFN6O2
and a molecular weight of 533.01 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
|---|
| PubChem CID | 10962508 |
|---|
| Molecular Formula | C28H26ClFN6O2 |
|---|
| Molecular Weight | 533.01 g/mol |
|---|
| Exact Mass | 532.18 |
|---|
| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
|---|
| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1 |
|---|
| InChI | InChI=1S/C28H26ClFN6O2/c29-25-24(21-7-4-8-22(30)15-21)36(17-23(37)34-16-19-9-11-20(12-10-19)26(31)32)28(38)27(35-25)33-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,31,32)(H,33,35)(H,34,37) |
|---|
| InChIKey | VRBWXKKLCRWDAN-UHFFFAOYSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 125.89 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.01 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide 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-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10962508) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is VRBWXKKLCRWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c29-25-24(21-7-4-8-22(30)15-21)36(17-23(37)34-16-19-9-11-20(12-10-19)26(31)32)28(38)27(35-25)33-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,31,32)(H,33,35)(H,34,37).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 533.01 g/mol, XLogP of 3.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10962508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).