About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741652) has the molecular formula C30H39FN6O2
and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741652 |
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| Molecular Formula | C30H39FN6O2 |
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| Molecular Weight | 534.68 g/mol |
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| Exact Mass | 534.31 |
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| IUPAC Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | COC(=O)c1cc(N2CCC(N3CCN(C(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1 |
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| InChI | InChI=1S/C30H39FN6O2/c1-20(2)34-15-17-35(18-16-34)23-11-13-36(14-12-23)26-19-25(30(38)39-3)32-29-27(26)28(21-5-4-6-21)33-37(29)24-9-7-22(31)8-10-24/h7-10,19-21,23H,4-6,11-18H2,1-3H3 |
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| InChIKey | FBNGZDWKJUVIAB-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 66.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.68 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741652) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCN(C(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is FBNGZDWKJUVIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-20(2)34-15-17-35(18-16-34)23-11-13-36(14-12-23)26-19-25(30(38)39-3)32-29-27(26)28(21-5-4-6-21)33-37(29)24-9-7-22(31)8-10-24/h7-10,19-21,23H,4-6,11-18H2,1-3H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).