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

C₂₆H₃₂FN₅O₅S — CID 121250968

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250968) has the molecular formula C₂₆H₃₂FN₅O₅S and a molecular weight of 545.64 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
• PubChem CID: 121250968
• Molecular Formula: C₂₆H₃₂FN₅O₅S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.21
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
• SMILES: COCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1
• InChI: InChI=1S/C26H32FN5O5S/c1-17(2)15-37-21-12-19(11-20(27)13-21)23-7-6-22(26(33)31-38(34,35)24-8-9-28-30-24)25(29-23)32-10-4-5-18(14-32)16-36-3/h6-9,11-13,17-18H,4-5,10,14-16H2,1-3H3,(H,28,30)(H,31,33)
• InChIKey: APFADDIBDXSVBL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250968) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is COCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1.

What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?

The InChIKey is APFADDIBDXSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5S/c1-17(2)15-37-21-12-19(11-20(27)13-21)23-7-6-22(26(33)31-38(34,35)24-8-9-28-30-24)25(29-23)32-10-4-5-18(14-32)16-36-3/h6-9,11-13,17-18H,4-5,10,14-16H2,1-3H3,(H,28,30)(H,31,33).

What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.63, 10 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-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250968 — identifiers, structure, computed properties (public domain)

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