About 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine
5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine (PubChem CID 130388488) has the molecular formula C32H44FN3O
and a molecular weight of 505.72 g/mol. Its IUPAC name is 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine.
Molecular Properties
| Compound Name | 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine |
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| PubChem CID | 130388488 |
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| Molecular Formula | C32H44FN3O |
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| Molecular Weight | 505.72 g/mol |
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| Exact Mass | 505.35 |
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| IUPAC Name | 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine |
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| SMILES | Cc1cc(C(C)(C)CCC(C)(C)c2ccnc(CCC(C)Oc3cc(C(C)(C)C)ccn3)c2)cnc1F |
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| InChI | InChI=1S/C32H44FN3O/c1-22-18-26(21-36-29(22)33)32(8,9)15-14-31(6,7)25-13-16-34-27(19-25)11-10-23(2)37-28-20-24(12-17-35-28)30(3,4)5/h12-13,16-21,23H,10-11,14-15H2,1-9H3 |
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| InChIKey | SKCHFTLEQFLUDK-UHFFFAOYSA-N |
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| XLogP | 8.05 |
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| TPSA | 47.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 505.72 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine?
The IUPAC name of 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine (CID 130388488) is 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine.
What is the SMILES notation for 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine?
The canonical SMILES for 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine is Cc1cc(C(C)(C)CCC(C)(C)c2ccnc(CCC(C)Oc3cc(C(C)(C)C)ccn3)c2)cnc1F.
What is the InChIKey of 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine?
The InChIKey is SKCHFTLEQFLUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O/c1-22-18-26(21-36-29(22)33)32(8,9)15-14-31(6,7)25-13-16-34-27(19-25)11-10-23(2)37-28-20-24(12-17-35-28)30(3,4)5/h12-13,16-21,23H,10-11,14-15H2,1-9H3.
What are the key properties of 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine?
5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine has a molecular weight of 505.72 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[3-[(4-tert-butyl-2-pyridinyl)oxy]butyl]-4-pyridinyl]-2,5-dimethylhexan-2-yl]-2-fluoro-3-methylpyridine is sourced from PubChem (CID 130388488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).