About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10973478) 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-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| PubChem CID | 10973478 |
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| Molecular Formula | C28H26ClFN6O2 |
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| Molecular Weight | 533.01 g/mol |
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| Exact Mass | 532.18 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccc(F)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1 |
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| InChI | InChI=1S/C28H26ClFN6O2/c29-25-24(20-10-12-22(30)13-11-20)36(17-23(37)34-16-19-6-8-21(9-7-19)26(31)32)28(38)27(35-25)33-15-14-18-4-2-1-3-5-18/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37) |
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| InChIKey | QNOYEOSGZKTHNO-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 125.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10973478) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccc(F)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is QNOYEOSGZKTHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c29-25-24(20-10-12-22(30)13-11-20)36(17-23(37)34-16-19-6-8-21(9-7-19)26(31)32)28(38)27(35-25)33-15-14-18-4-2-1-3-5-18/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-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-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10973478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).