About ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 155166501) has the molecular formula C22H23F3N4O4
and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate |
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| PubChem CID | 155166501 |
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| Molecular Formula | C22H23F3N4O4 |
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| Molecular Weight | 464.44 g/mol |
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| Exact Mass | 464.17 |
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| IUPAC Name | ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate |
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| SMILES | CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 |
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| InChI | InChI=1S/C22H23F3N4O4/c1-4-33-20(31)15-12-29-14(10-13(28-29)8-9-21(2,3)32)11-17(15)27-19(30)16-6-5-7-18(26-16)22(23,24)25/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30) |
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| InChIKey | ILULTMLBMQEGRH-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 105.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 464.44 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (CID 155166501) is ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is ILULTMLBMQEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-4-33-20(31)15-12-29-14(10-13(28-29)8-9-21(2,3)32)11-17(15)27-19(30)16-6-5-7-18(26-16)22(23,24)25/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30).
What are the key properties of ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 155166501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).