About 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one (PubChem CID 10027063) has the molecular formula C21H24Cl2FN3O3
and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one |
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| PubChem CID | 10027063 |
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| Molecular Formula | C21H24Cl2FN3O3 |
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| Molecular Weight | 456.35 g/mol |
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| Exact Mass | 455.12 |
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| IUPAC Name | 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one |
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| SMILES | CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCCN3CCCC3=O)c2Cl)ccc1O |
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| InChI | InChI=1S/C21H24Cl2FN3O3/c1-12(2)14-11-13(6-7-15(14)28)30-19-17(22)20(24)26-21(18(19)23)25-8-4-10-27-9-3-5-16(27)29/h6-7,11-12,28H,3-5,8-10H2,1-2H3,(H,25,26) |
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| InChIKey | ILAIDGJQUIBHTO-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 74.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.35 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one (CID 10027063) is 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCCN3CCCC3=O)c2Cl)ccc1O.
What is the InChIKey of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is ILAIDGJQUIBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3/c1-12(2)14-11-13(6-7-15(14)28)30-19-17(22)20(24)26-21(18(19)23)25-8-4-10-27-9-3-5-16(27)29/h6-7,11-12,28H,3-5,8-10H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 456.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 10027063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).