About 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250701) has the molecular formula C26H28FN5O4S
and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide |
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| PubChem CID | 121250701 |
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| Molecular Formula | C26H28FN5O4S |
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| Molecular Weight | 525.61 g/mol |
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| Exact Mass | 525.18 |
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| IUPAC Name | 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide |
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| SMILES | C#CC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1 |
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| InChI | InChI=1S/C26H28FN5O4S/c1-4-18-6-5-11-32(15-18)25-22(26(33)31-37(34,35)24-9-10-28-30-24)7-8-23(29-25)19-12-20(27)14-21(13-19)36-16-17(2)3/h1,7-10,12-14,17-18H,5-6,11,15-16H2,2-3H3,(H,28,30)(H,31,33) |
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| InChIKey | VIYKENWQCMCCST-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 117.28 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.61 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250701) is 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is C#CC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1.
What is the InChIKey of 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is VIYKENWQCMCCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-4-18-6-5-11-32(15-18)25-22(26(33)31-37(34,35)24-9-10-28-30-24)7-8-23(29-25)19-12-20(27)14-21(13-19)36-16-17(2)3/h1,7-10,12-14,17-18H,5-6,11,15-16H2,2-3H3,(H,28,30)(H,31,33).
What are the key properties of 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).