About [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
[2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (PubChem CID 59471710) has the molecular formula C24H26F2N6O2S
and a molecular weight of 500.58 g/mol. Its IUPAC name is [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.
Molecular Properties
| Compound Name | [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate |
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| PubChem CID | 59471710 |
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| Molecular Formula | C24H26F2N6O2S |
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| Molecular Weight | 500.58 g/mol |
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| Exact Mass | 500.18 |
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| IUPAC Name | [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate |
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| SMILES | [H]/N=C(\O/C(=N/[H])c1ccc(CNCCF)cc1F)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N |
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| InChI | InChI=1S/C24H26F2N6O2S/c1-14(2)35(33)17-6-4-16(5-7-17)20-13-31-22(27)21(32-20)24(29)34-23(28)18-8-3-15(11-19(18)26)12-30-10-9-25/h3-8,11,13-14,28-30H,9-10,12H2,1-2H3,(H2,27,31)/b28-23+,29-24- |
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| InChIKey | JLWISSNJHHQQMX-ABHBNJMISA-N |
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| XLogP | 3.81 |
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| TPSA | 137.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.58 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The IUPAC name of [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (CID 59471710) is [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.
What is the SMILES notation for [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The canonical SMILES for [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNCCF)cc1F)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.
What is the InChIKey of [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The InChIKey is JLWISSNJHHQQMX-ABHBNJMISA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-14(2)35(33)17-6-4-16(5-7-17)20-13-31-22(27)21(32-20)24(29)34-23(28)18-8-3-15(11-19(18)26)12-30-10-9-25/h3-8,11,13-14,28-30H,9-10,12H2,1-2H3,(H2,27,31)/b28-23+,29-24-.
What are the key properties of [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
[2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate has a molecular weight of 500.58 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 59471710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).