About 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 59054529) has the molecular formula C26H27FN4O4
and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid |
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| PubChem CID | 59054529 |
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| Molecular Formula | C26H27FN4O4 |
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| Molecular Weight | 478.52 g/mol |
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| Exact Mass | 478.20 |
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| IUPAC Name | 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid |
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| SMILES | Cc1cc(C(=O)O)nc(N2C3CCC2CC(OCc2c(-c4ccccc4F)noc2C2CC2)C3)n1 |
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| InChI | InChI=1S/C26H27FN4O4/c1-14-10-22(25(32)33)29-26(28-14)31-16-8-9-17(31)12-18(11-16)34-13-20-23(19-4-2-3-5-21(19)27)30-35-24(20)15-6-7-15/h2-5,10,15-18H,6-9,11-13H2,1H3,(H,32,33) |
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| InChIKey | HHSBZVOIWJEQRX-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 101.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 478.52 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (CID 59054529) is 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C3CCC2CC(OCc2c(-c4ccccc4F)noc2C2CC2)C3)n1.
What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is HHSBZVOIWJEQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-14-10-22(25(32)33)29-26(28-14)31-16-8-9-17(31)12-18(11-16)34-13-20-23(19-4-2-3-5-21(19)27)30-35-24(20)15-6-7-15/h2-5,10,15-18H,6-9,11-13H2,1H3,(H,32,33).
What are the key properties of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 59054529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).