About 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 168823451) has the molecular formula C24H24FN7O2
and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile |
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| PubChem CID | 168823451 |
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| Molecular Formula | C24H24FN7O2 |
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| Molecular Weight | 461.50 g/mol |
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| Exact Mass | 461.20 |
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| IUPAC Name | 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile |
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| SMILES | Cc1nccn1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1 |
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| InChI | InChI=1S/C24H24FN7O2/c1-16-27-5-8-31(16)23-13-22(28-15-29-23)30-6-2-18(3-7-30)24(33)32-21(4-9-34-32)19-10-17(14-26)11-20(25)12-19/h5,8,10-13,15,18,21H,2-4,6-7,9H2,1H3/t21-/m0/s1 |
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| InChIKey | YNPDWGIOQQPHLO-NRFANRHFSA-N |
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| XLogP | 3.10 |
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| TPSA | 100.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 461.50 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 168823451) is 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cc1nccn1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is YNPDWGIOQQPHLO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-16-27-5-8-31(16)23-13-22(28-15-29-23)30-6-2-18(3-7-30)24(33)32-21(4-9-34-32)19-10-17(14-26)11-20(25)12-19/h5,8,10-13,15,18,21H,2-4,6-7,9H2,1H3/t21-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 461.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 168823451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).