About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid (PubChem CID 86269373) has the molecular formula C26H26F2N6O3
and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid |
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| PubChem CID | 86269373 |
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| Molecular Formula | C26H26F2N6O3 |
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| Molecular Weight | 508.53 g/mol |
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| Exact Mass | 508.20 |
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| IUPAC Name | 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid |
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| SMILES | CC(C)C1(C(=O)O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1 |
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| InChI | InChI=1S/C26H26F2N6O3/c1-16(2)26(25(35)36)8-10-33(11-9-26)24-19(28)14-29-23(30-24)21-13-22(20-7-12-37-32-20)34(31-21)15-17-5-3-4-6-18(17)27/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,35,36) |
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| InChIKey | NPGDWNHISONDDB-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 110.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 508.53 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid (CID 86269373) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The InChIKey is NPGDWNHISONDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-16(2)26(25(35)36)8-10-33(11-9-26)24-19(28)14-29-23(30-24)21-13-22(20-7-12-37-32-20)34(31-21)15-17-5-3-4-6-18(17)27/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,35,36).
What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid has a molecular weight of 508.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 86269373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).