About ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate
ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 155166875) has the molecular formula C22H24F2N4O4
and a molecular weight of 446.45 g/mol. Its IUPAC name is ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate |
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| PubChem CID | 155166875 |
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| Molecular Formula | C22H24F2N4O4 |
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| Molecular Weight | 446.45 g/mol |
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| Exact Mass | 446.18 |
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| IUPAC Name | ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)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)n1 |
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| InChI | InChI=1S/C22H24F2N4O4/c1-4-32-21(30)15-12-28-14(10-13(27-28)8-9-22(2,3)31)11-18(15)26-20(29)17-7-5-6-16(25-17)19(23)24/h5-7,10-12,19,31H,4,8-9H2,1-3H3,(H,26,29) |
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| InChIKey | DJIDMEKENHIPPB-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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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 | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 446.45 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate (CID 155166875) is ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is DJIDMEKENHIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-4-32-21(30)15-12-28-14(10-13(27-28)8-9-22(2,3)31)11-18(15)26-20(29)17-7-5-6-16(25-17)19(23)24/h5-7,10-12,19,31H,4,8-9H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 155166875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).