About ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742373) has the molecular formula C27H33ClN6O3
and a molecular weight of 525.05 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126742373 |
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| Molecular Formula | C27H33ClN6O3 |
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| Molecular Weight | 525.05 g/mol |
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| Exact Mass | 524.23 |
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| IUPAC Name | ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccnc(Cl)c3)c2n1 |
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| InChI | InChI=1S/C27H33ClN6O3/c1-2-37-27(35)21-17-22(33-10-7-19(8-11-33)32-12-14-36-15-13-32)24-25(18-4-3-5-18)31-34(26(24)30-21)20-6-9-29-23(28)16-20/h6,9,16-19H,2-5,7-8,10-15H2,1H3 |
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| InChIKey | CQQPZFNRWMOVPN-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 85.61 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.05 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742373) is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccnc(Cl)c3)c2n1.
What is the InChIKey of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is CQQPZFNRWMOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-2-37-27(35)21-17-22(33-10-7-19(8-11-33)32-12-14-36-15-13-32)24-25(18-4-3-5-18)31-34(26(24)30-21)20-6-9-29-23(28)16-20/h6,9,16-19H,2-5,7-8,10-15H2,1H3.
What are the key properties of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).