2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C₂₆H₂₈FN₅O₄S — CID 121250701

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
• PubChem CID: 121250701
• Molecular Formula: C₂₆H₂₈FN₅O₄S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-(3-ethynylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
• SMILES: C#CC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1
• 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)
• InChIKey: VIYKENWQCMCCST-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).

Sources

• PubChem CID 121250701 — identifiers, structure, computed properties (public domain)

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