About 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one
3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one (PubChem CID 129135615) has the molecular formula C31H26F2N4O3
and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one.
Molecular Properties
| Compound Name | 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one |
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| PubChem CID | 129135615 |
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| Molecular Formula | C31H26F2N4O3 |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.20 |
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| IUPAC Name | 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one |
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| SMILES | COc1ccc(-c2cnc(N)c(-c3ccc(N(F)c4c[nH]cc(-c5ccc(C)cc5F)c4=O)cc3)c2)cc1OC |
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| InChI | InChI=1S/C31H26F2N4O3/c1-18-4-10-23(26(32)12-18)25-16-35-17-27(30(25)38)37(33)22-8-5-19(6-9-22)24-13-21(15-36-31(24)34)20-7-11-28(39-2)29(14-20)40-3/h4-17H,1-3H3,(H2,34,36)(H,35,38) |
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| InChIKey | VOVSEPPVFUDQJF-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 93.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.57 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one?
The IUPAC name of 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one (CID 129135615) is 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one?
The canonical SMILES for 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(N(F)c4c[nH]cc(-c5ccc(C)cc5F)c4=O)cc3)c2)cc1OC.
What is the InChIKey of 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one?
The InChIKey is VOVSEPPVFUDQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3/c1-18-4-10-23(26(32)12-18)25-16-35-17-27(30(25)38)37(33)22-8-5-19(6-9-22)24-13-21(15-36-31(24)34)20-7-11-28(39-2)29(14-20)40-3/h4-17H,1-3H3,(H2,34,36)(H,35,38).
What are the key properties of 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one?
3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one has a molecular weight of 540.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one is sourced from PubChem (CID 129135615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).