About 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636784) has the molecular formula C24H26F2N6O
and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide |
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| PubChem CID | 58636784 |
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| Molecular Formula | C24H26F2N6O |
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| Molecular Weight | 452.51 g/mol |
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| Exact Mass | 452.21 |
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| IUPAC Name | 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1 |
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| InChI | InChI=1S/C24H26F2N6O/c1-14(26)21-18(11-31-19-7-5-16(6-8-19)23(27)28)12-32-20(10-25)22(21)33-13-15-3-2-4-17(9-15)24(29)30/h2-9,12,14,31H,10-11,13H2,1H3,(H3,27,28)(H3,29,30) |
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| InChIKey | WDYUGJQJYGEUDS-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 133.89 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.51 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636784) is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is WDYUGJQJYGEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O/c1-14(26)21-18(11-31-19-7-5-16(6-8-19)23(27)28)12-32-20(10-25)22(21)33-13-15-3-2-4-17(9-15)24(29)30/h2-9,12,14,31H,10-11,13H2,1H3,(H3,27,28)(H3,29,30).
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 452.51 g/mol, XLogP of 4.34, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).