About 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide (PubChem CID 66833789) has the molecular formula C26H19F2N5O3S
and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide |
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| PubChem CID | 66833789 |
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| Molecular Formula | C26H19F2N5O3S |
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| Molecular Weight | 519.53 g/mol |
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| Exact Mass | 519.12 |
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| IUPAC Name | 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide |
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| SMILES | Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccccc4F)cc3F)c2s1 |
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| InChI | InChI=1S/C26H19F2N5O3S/c1-33-11-10-31-25(33)21-13-18-23(37-21)20(8-9-30-18)36-19-7-6-14(12-16(19)28)22(24(29)34)26(35)32-17-5-3-2-4-15(17)27/h2-13,22H,1H3,(H2,29,34)(H,32,35) |
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| InChIKey | JLWNBBJONBHFEA-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 112.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.53 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide (CID 66833789) is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccccc4F)cc3F)c2s1.
What is the InChIKey of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?
The InChIKey is JLWNBBJONBHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c1-33-11-10-31-25(33)21-13-18-23(37-21)20(8-9-30-18)36-19-7-6-14(12-16(19)28)22(24(29)34)26(35)32-17-5-3-2-4-15(17)27/h2-13,22H,1H3,(H2,29,34)(H,32,35).
What are the key properties of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide has a molecular weight of 519.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 66833789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).