About 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935880) has the molecular formula C26H20FN7OS
and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
Molecular Properties
| Compound Name | 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone |
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| PubChem CID | 136935880 |
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| Molecular Formula | C26H20FN7OS |
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| Molecular Weight | 497.56 g/mol |
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| Exact Mass | 497.14 |
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| IUPAC Name | 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone |
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| SMILES | CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(N(C)C)c6)cc45)nc23)s1 |
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| InChI | InChI=1S/C26H20FN7OS/c1-13(35)20-4-5-21(36-20)25-24-19(6-7-29-25)30-26(31-24)23-17-9-14(10-18(27)22(17)32-33-23)15-8-16(34(2)3)12-28-11-15/h4-12H,1-3H3,(H,30,31)(H,32,33) |
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| InChIKey | JRNFGEAMMYMCKQ-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 103.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 497.56 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935880) is 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(N(C)C)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is JRNFGEAMMYMCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7OS/c1-13(35)20-4-5-21(36-20)25-24-19(6-7-29-25)30-26(31-24)23-17-9-14(10-18(27)22(17)32-33-23)15-8-16(34(2)3)12-28-11-15/h4-12H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 497.56 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-(dimethylamino)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).