About 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide
2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide (PubChem CID 58236647) has the molecular formula C28H25F2N5O3S
and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide |
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| PubChem CID | 58236647 |
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| Molecular Formula | C28H25F2N5O3S |
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| Molecular Weight | 549.60 g/mol |
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| Exact Mass | 549.16 |
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| IUPAC Name | 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide |
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| SMILES | COCCNCc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccccc5F)cc4F)c3s2)n1C |
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| InChI | InChI=1S/C28H25F2N5O3S/c1-35-18(15-31-11-12-37-2)16-33-27(35)25-14-22-26(39-25)24(9-10-32-22)38-23-8-7-17(13-21(23)30)34-28(36)19-5-3-4-6-20(19)29/h3-10,13-14,16,31H,11-12,15H2,1-2H3,(H,34,36) |
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| InChIKey | XAXJPTCOIGTHCO-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 90.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.60 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide (CID 58236647) is 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccccc5F)cc4F)c3s2)n1C.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide?
The InChIKey is XAXJPTCOIGTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-35-18(15-31-11-12-37-2)16-33-27(35)25-14-22-26(39-25)24(9-10-32-22)38-23-8-7-17(13-21(23)30)34-28(36)19-5-3-4-6-20(19)29/h3-10,13-14,16,31H,11-12,15H2,1-2H3,(H,34,36).
What are the key properties of 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide?
2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide has a molecular weight of 549.60 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide is sourced from PubChem (CID 58236647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).