About 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 118697543) has the molecular formula C28H24F2N6O
and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.
Molecular Properties
| Compound Name | 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole |
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| PubChem CID | 118697543 |
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| Molecular Formula | C28H24F2N6O |
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| Molecular Weight | 498.54 g/mol |
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| Exact Mass | 498.20 |
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| IUPAC Name | 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole |
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| SMILES | Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCC[C@H](c4ccccc4)C3)n2)cc1-c1ccon1 |
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| InChI | InChI=1S/C28H24F2N6O/c29-22-11-5-4-9-21(22)18-36-26(24-12-14-37-34-24)15-25(33-36)27-31-16-23(30)28(32-27)35-13-6-10-20(17-35)19-7-2-1-3-8-19/h1-5,7-9,11-12,14-16,20H,6,10,13,17-18H2/t20-/m0/s1 |
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| InChIKey | PUMMQLDHEFBQTK-FQEVSTJZSA-N |
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| XLogP | 5.71 |
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| TPSA | 72.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.54 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (CID 118697543) is 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCC[C@H](c4ccccc4)C3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is PUMMQLDHEFBQTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24F2N6O/c29-22-11-5-4-9-21(22)18-36-26(24-12-14-37-34-24)15-25(33-36)27-31-16-23(30)28(32-27)35-13-6-10-20(17-35)19-7-2-1-3-8-19/h1-5,7-9,11-12,14-16,20H,6,10,13,17-18H2/t20-/m0/s1.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 498.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3R)-3-phenylpiperidin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 118697543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).