About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250542) has the molecular formula C26H30FN5O5S
and a molecular weight of 543.62 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide |
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| PubChem CID | 121250542 |
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| Molecular Formula | C26H30FN5O5S |
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| Molecular Weight | 543.62 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC4(COC4)C3)n2)c1 |
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| InChI | InChI=1S/C26H30FN5O5S/c1-17(2)13-37-20-11-18(10-19(27)12-20)22-5-4-21(25(33)31-38(34,35)23-6-8-28-30-23)24(29-22)32-9-3-7-26(14-32)15-36-16-26/h4-6,8,10-12,17H,3,7,9,13-16H2,1-2H3,(H,28,30)(H,31,33) |
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| InChIKey | NUUMUFGLZYOOJJ-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 126.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.62 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250542) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC4(COC4)C3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is NUUMUFGLZYOOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-17(2)13-37-20-11-18(10-19(27)12-20)22-5-4-21(25(33)31-38(34,35)23-6-8-28-30-23)24(29-22)32-9-3-7-26(14-32)15-36-16-26/h4-6,8,10-12,17H,3,7,9,13-16H2,1-2H3,(H,28,30)(H,31,33).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).