About methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741733) has the molecular formula C30H37FN6O4
and a molecular weight of 564.66 g/mol. Its IUPAC name is methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741733 |
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| Molecular Formula | C30H37FN6O4 |
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| Molecular Weight | 564.66 g/mol |
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| Exact Mass | 564.29 |
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| IUPAC Name | methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | CCOC(=O)N1CCN(C2CCN(c3cc(C(=O)OC)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C30H37FN6O4/c1-3-41-30(39)36-17-15-34(16-18-36)22-11-13-35(14-12-22)25-19-24(29(38)40-2)32-28-26(25)27(20-5-4-6-20)33-37(28)23-9-7-21(31)8-10-23/h7-10,19-20,22H,3-6,11-18H2,1-2H3 |
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| InChIKey | PUVICOCEMSVEEQ-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 93.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.66 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741733) is methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)N1CCN(C2CCN(c3cc(C(=O)OC)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is PUVICOCEMSVEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O4/c1-3-41-30(39)36-17-15-34(16-18-36)22-11-13-35(14-12-22)25-19-24(29(38)40-2)32-28-26(25)27(20-5-4-6-20)33-37(28)23-9-7-21(31)8-10-23/h7-10,19-20,22H,3-6,11-18H2,1-2H3.
What are the key properties of methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-4-[4-(4-ethoxycarbonylpiperazin-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).