About 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one
1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one (PubChem CID 89114106) has the molecular formula C24H21FN4O3
and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one.
Molecular Properties
| Compound Name | 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one |
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| PubChem CID | 89114106 |
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| Molecular Formula | C24H21FN4O3 |
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| Molecular Weight | 432.46 g/mol |
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| Exact Mass | 432.16 |
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| IUPAC Name | 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one |
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| SMILES | COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1ccccc1 |
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| InChI | InChI=1S/C24H21FN4O3/c1-24(32-15-31-3,17-7-5-4-6-8-17)10-9-20(30)19-13-27-23-21(19)22(25)18(12-26-23)16-11-28-29(2)14-16/h4-8,11-14H,15H2,1-3H3,(H,26,27) |
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| InChIKey | OXYPFXMNRSNDOA-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 82.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 432.46 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one?
The IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one (CID 89114106) is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one.
What is the SMILES notation for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one?
The canonical SMILES for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one is COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1ccccc1.
What is the InChIKey of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one?
The InChIKey is OXYPFXMNRSNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-24(32-15-31-3,17-7-5-4-6-8-17)10-9-20(30)19-13-27-23-21(19)22(25)18(12-26-23)16-11-28-29(2)14-16/h4-8,11-14H,15H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one?
1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one has a molecular weight of 432.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(methoxymethoxy)-4-phenylpent-2-yn-1-one is sourced from PubChem (CID 89114106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).