About 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide (PubChem CID 66649017) has the molecular formula C25H19FN6O3S
and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide |
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| PubChem CID | 66649017 |
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| Molecular Formula | C25H19FN6O3S |
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| Molecular Weight | 502.53 g/mol |
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| Exact Mass | 502.12 |
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| IUPAC Name | 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide |
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| SMILES | Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccncc4)cc3F)c2s1 |
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| InChI | InChI=1S/C25H19FN6O3S/c1-32-11-10-30-24(32)20-13-17-22(36-20)19(6-9-29-17)35-18-3-2-14(12-16(18)26)21(23(27)33)25(34)31-15-4-7-28-8-5-15/h2-13,21H,1H3,(H2,27,33)(H,28,31,34) |
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| InChIKey | NNGNGXPORYNEBS-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 125.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.53 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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'-pyridin-4-ylpropanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide (CID 66649017) is 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4ccncc4)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'-pyridin-4-ylpropanediamide?
The InChIKey is NNGNGXPORYNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-32-11-10-30-24(32)20-13-17-22(36-20)19(6-9-29-17)35-18-3-2-14(12-16(18)26)21(23(27)33)25(34)31-15-4-7-28-8-5-15/h2-13,21H,1H3,(H2,27,33)(H,28,31,34).
What are the key properties of 2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide?
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-4-ylpropanediamide has a molecular weight of 502.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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'-pyridin-4-ylpropanediamide is sourced from PubChem (CID 66649017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).