About 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide
2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide (PubChem CID 143689535) has the molecular formula C22H21F2N5O3
and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide.
Molecular Properties
| Compound Name | 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide |
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| PubChem CID | 143689535 |
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| Molecular Formula | C22H21F2N5O3 |
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| Molecular Weight | 441.44 g/mol |
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| Exact Mass | 441.16 |
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| IUPAC Name | 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide |
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| SMILES | [H]/N=C/c1cc(C(O)(c2ccc(=O)n(CC(N)=O)c2)N(C)F)ccc1Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C22H21F2N5O3/c1-28(24)22(32,16-3-9-21(31)29(12-16)13-20(26)30)15-2-8-19(14(10-15)11-25)27-18-6-4-17(23)5-7-18/h2-12,25,27,32H,13H2,1H3,(H2,26,30)/b25-11+ |
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| InChIKey | CFMORLTYKSUZLF-OPEKNORGSA-N |
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| XLogP | 2.22 |
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| TPSA | 124.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 441.44 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide (CID 143689535) is 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide is [H]/N=C/c1cc(C(O)(c2ccc(=O)n(CC(N)=O)c2)N(C)F)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide?
The InChIKey is CFMORLTYKSUZLF-OPEKNORGSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-28(24)22(32,16-3-9-21(31)29(12-16)13-20(26)30)15-2-8-19(14(10-15)11-25)27-18-6-4-17(23)5-7-18/h2-12,25,27,32H,13H2,1H3,(H2,26,30)/b25-11+.
What are the key properties of 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide?
2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 441.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(4-fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 143689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).