About 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138697485) has the molecular formula C29H26F2N4O4S
and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile |
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| PubChem CID | 138697485 |
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| Molecular Formula | C29H26F2N4O4S |
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| Molecular Weight | 564.61 g/mol |
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| Exact Mass | 564.16 |
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| IUPAC Name | 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile |
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| SMILES | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1 |
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| InChI | InChI=1S/C29H26F2N4O4S/c1-3-5-9-24-34-28(36)26(29(37)35(24)23(4-2)20-8-6-7-18(16-20)17-32)40(38,39)21-12-10-19(11-13-21)22-14-15-33-27(31)25(22)30/h6-8,10-16,23,36H,3-5,9H2,1-2H3/t23-/m0/s1 |
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| InChIKey | NPYPECCJFGRNQJ-QHCPKHFHSA-N |
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| XLogP | 5.34 |
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| TPSA | 125.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.61 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138697485) is 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is NPYPECCJFGRNQJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26F2N4O4S/c1-3-5-9-24-34-28(36)26(29(37)35(24)23(4-2)20-8-6-7-18(16-20)17-32)40(38,39)21-12-10-19(11-13-21)22-14-15-33-27(31)25(22)30/h6-8,10-16,23,36H,3-5,9H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 564.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-butyl-5-[4-(2,3-difluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138697485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).