About 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 90446134) has the molecular formula C23H22F2N6O3S
and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
Molecular Properties
| Compound Name | 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole |
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| PubChem CID | 90446134 |
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| Molecular Formula | C23H22F2N6O3S |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.14 |
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| IUPAC Name | 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole |
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| SMILES | CS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1 |
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| InChI | InChI=1S/C23H22F2N6O3S/c1-35(32,33)16-6-9-30(10-7-16)23-18(25)13-26-22(27-23)20-12-21(19-8-11-34-29-19)31(28-20)14-15-4-2-3-5-17(15)24/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3 |
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| InChIKey | LEAIKIUBCPOGTA-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 107.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 90446134) is 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is CS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is LEAIKIUBCPOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/c1-35(32,33)16-6-9-30(10-7-16)23-18(25)13-26-22(27-23)20-12-21(19-8-11-34-29-19)31(28-20)14-15-4-2-3-5-17(15)24/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3.
What are the key properties of 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 500.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90446134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).