About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 11006026) has the molecular formula C27H23ClF2N6O2
and a molecular weight of 536.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide |
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| PubChem CID | 11006026 |
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| Molecular Formula | C27H23ClF2N6O2 |
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| Molecular Weight | 536.97 g/mol |
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| Exact Mass | 536.15 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3cc(F)cc(F)c3)c2=O)cc1 |
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| InChI | InChI=1S/C27H23ClF2N6O2/c28-24-23(18-4-2-1-3-5-18)36(15-22(37)33-13-16-6-8-19(9-7-16)25(31)32)27(38)26(35-24)34-14-17-10-20(29)12-21(30)11-17/h1-12H,13-15H2,(H3,31,32)(H,33,37)(H,34,35) |
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| InChIKey | UZCKPHZDXRXUKY-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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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 | 9 |
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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 | 536.97 |
| LogP ≤ 5 | 4.05 |
| 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-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 11006026) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3cc(F)cc(F)c3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is UZCKPHZDXRXUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c28-24-23(18-4-2-1-3-5-18)36(15-22(37)33-13-16-6-8-19(9-7-16)25(31)32)27(38)26(35-24)34-14-17-10-20(29)12-21(30)11-17/h1-12H,13-15H2,(H3,31,32)(H,33,37)(H,34,35).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 536.97 g/mol, XLogP of 4.05, 9 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-[5-chloro-3-[(3,5-difluorophenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 11006026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).