About 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 155030055) has the molecular formula C28H36N6O2S
and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
Molecular Properties
| Compound Name | 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide |
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| PubChem CID | 155030055 |
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| Molecular Formula | C28H36N6O2S |
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| Molecular Weight | 520.70 g/mol |
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| Exact Mass | 520.26 |
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| IUPAC Name | 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide |
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| SMILES | CCSNC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1 |
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| InChI | InChI=1S/C28H36N6O2S/c1-2-37-31-28(35)23-19-24(33-13-11-21(12-14-33)32-15-17-36-18-16-32)25-26(20-7-6-8-20)30-34(27(25)29-23)22-9-4-3-5-10-22/h3-5,9-10,19-21H,2,6-8,11-18H2,1H3,(H,31,35) |
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| InChIKey | WZFRHMMJFCZXNL-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 75.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 520.70 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 155030055) is 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is CCSNC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is WZFRHMMJFCZXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-2-37-31-28(35)23-19-24(33-13-11-21(12-14-33)32-15-17-36-18-16-32)25-26(20-7-6-8-20)30-34(27(25)29-23)22-9-4-3-5-10-22/h3-5,9-10,19-21H,2,6-8,11-18H2,1H3,(H,31,35).
What are the key properties of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 155030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).