About methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741499) has the molecular formula C29H33FN6O2
and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741499 |
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| Molecular Formula | C29H33FN6O2 |
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| Molecular Weight | 516.62 g/mol |
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| Exact Mass | 516.26 |
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| IUPAC Name | methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | COC(=O)c1cc(N2CCC(N3CCC(C#N)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1 |
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| InChI | InChI=1S/C29H33FN6O2/c1-38-29(37)24-17-25(35-15-11-22(12-16-35)34-13-9-19(18-31)10-14-34)26-27(20-3-2-4-20)33-36(28(26)32-24)23-7-5-21(30)6-8-23/h5-8,17,19-20,22H,2-4,9-16H2,1H3 |
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| InChIKey | RXEABPBPVZBEBO-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 87.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.62 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741499) is methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCC(C#N)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is RXEABPBPVZBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-38-29(37)24-17-25(35-15-11-22(12-16-35)34-13-9-19(18-31)10-14-34)26-27(20-3-2-4-20)33-36(28(26)32-24)23-7-5-21(30)6-8-23/h5-8,17,19-20,22H,2-4,9-16H2,1H3.
What are the key properties of methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-cyanopiperidin-1-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).