About 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one
4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one (PubChem CID 89114105) has the molecular formula C24H22FN5O3
and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one.
Molecular Properties
| Compound Name | 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one |
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| PubChem CID | 89114105 |
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| Molecular Formula | C24H22FN5O3 |
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| Molecular Weight | 447.47 g/mol |
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| Exact Mass | 447.17 |
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| IUPAC Name | 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one |
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| SMILES | CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)c1ccncc1F |
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| InChI | InChI=1S/C24H22FN5O3/c1-4-24(33-15-32-3,20-6-8-26-13-21(20)25)7-5-22(31)19-12-28-23-18(19)9-16(10-27-23)17-11-29-30(2)14-17/h6,8-14H,4,15H2,1-3H3,(H,27,28) |
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| InChIKey | FOFFLFDHDOARQO-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 94.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 447.47 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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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Analyze 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The IUPAC name of 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one (CID 89114105) is 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one.
What is the SMILES notation for 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The canonical SMILES for 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one is CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)c1ccncc1F.
What is the InChIKey of 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The InChIKey is FOFFLFDHDOARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-4-24(33-15-32-3,20-6-8-26-13-21(20)25)7-5-22(31)19-12-28-23-18(19)9-16(10-27-23)17-11-29-30(2)14-17/h6,8-14H,4,15H2,1-3H3,(H,27,28).
What are the key properties of 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one has a molecular weight of 447.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one is sourced from PubChem (CID 89114105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).