About 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid
4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126752440) has the molecular formula C31H39N5O3
and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| PubChem CID | 126752440 |
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| Molecular Formula | C31H39N5O3 |
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| Molecular Weight | 529.69 g/mol |
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| Exact Mass | 529.31 |
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| IUPAC Name | 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| SMILES | CCc1c(C(=O)O)nc2c(c(OC(C)C)nn2C2CCCCC2)c1-c1ccc(C2(C#N)CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C31H39N5O3/c1-5-24-25(21-11-13-22(14-12-21)31(19-32)15-17-35(4)18-16-31)26-28(33-27(24)30(37)38)36(23-9-7-6-8-10-23)34-29(26)39-20(2)3/h11-14,20,23H,5-10,15-18H2,1-4H3,(H,37,38) |
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| InChIKey | IRXIFHKVQKQHMV-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 104.27 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.69 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126752440) is 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid is CCc1c(C(=O)O)nc2c(c(OC(C)C)nn2C2CCCCC2)c1-c1ccc(C2(C#N)CCN(C)CC2)cc1.
What is the InChIKey of 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is IRXIFHKVQKQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-5-24-25(21-11-13-22(14-12-21)31(19-32)15-17-35(4)18-16-31)26-28(33-27(24)30(37)38)36(23-9-7-6-8-10-23)34-29(26)39-20(2)3/h11-14,20,23H,5-10,15-18H2,1-4H3,(H,37,38).
What are the key properties of 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 529.69 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-1-methylpiperidin-4-yl)phenyl]-1-cyclohexyl-5-ethyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126752440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).