About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741582) has the molecular formula C28H34FN5O3
and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741582 |
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| Molecular Formula | C28H34FN5O3 |
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| Molecular Weight | 507.61 g/mol |
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| Exact Mass | 507.26 |
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| IUPAC Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | COC(=O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1 |
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| InChI | InChI=1S/C28H34FN5O3/c1-36-28(35)23-17-24(33-11-9-19(10-12-33)18-32-13-15-37-16-14-32)25-26(20-3-2-4-20)31-34(27(25)30-23)22-7-5-21(29)6-8-22/h5-8,17,19-20H,2-4,9-16,18H2,1H3 |
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| InChIKey | BZAWHBLNOLUMMH-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 72.72 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.61 |
| LogP ≤ 5 | 4.16 |
| 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-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741582) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is BZAWHBLNOLUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-36-28(35)23-17-24(33-11-9-19(10-12-33)18-32-13-15-37-16-14-32)25-26(20-3-2-4-20)31-34(27(25)30-23)22-7-5-21(29)6-8-22/h5-8,17,19-20H,2-4,9-16,18H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.16, 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-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).