About 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935887) has the molecular formula C27H22FN7OS
and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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)methyl]-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 | 136935887 |
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| Molecular Formula | C27H22FN7OS |
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| Molecular Weight | 511.59 g/mol |
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| Exact Mass | 511.16 |
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| IUPAC Name | 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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(CN(C)C)c6)cc45)nc23)s1 |
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| InChI | InChI=1S/C27H22FN7OS/c1-14(36)21-4-5-22(37-21)26-25-20(6-7-30-26)31-27(32-25)24-18-9-16(10-19(28)23(18)33-34-24)17-8-15(11-29-12-17)13-35(2)3/h4-12H,13H2,1-3H3,(H,31,32)(H,33,34) |
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| InChIKey | MGSIYKCXWOTKLI-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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.59 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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)methyl]-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)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935887) is 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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)methyl]-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)methyl]-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(CN(C)C)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is MGSIYKCXWOTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-14(36)21-4-5-22(37-21)26-25-20(6-7-30-26)31-27(32-25)24-18-9-16(10-19(28)23(18)33-34-24)17-8-15(11-29-12-17)13-35(2)3/h4-12H,13H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 1-[5-[2-[5-[5-[(dimethylamino)methyl]-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)methyl]-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 511.59 g/mol, XLogP of 5.70, 6 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)methyl]-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 136935887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).