2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C26H32FN5O5S — CID 121250556

IUPAC2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCCOC1CCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C26H32FN5O5S/c1-4-36-20-8-11-32(12-9-20)25-22(26(33)31-38(34,35)24-7-10-28-30-24)5-6-23(29-25)18-13-19(27)15-21(14-18)37-16-17(2)3/h5-7,10,13-15,17,20H,4,8-9,11-12,16H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyQSQUGWHXZCDOPU-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.77
Rot. Bonds10

About 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250556) has the molecular formula C26H32FN5O5S and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121250556
Molecular FormulaC26H32FN5O5S
Molecular Weight545.64 g/mol
Exact Mass545.21
IUPAC Name2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCCOC1CCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C26H32FN5O5S/c1-4-36-20-8-11-32(12-9-20)25-22(26(33)31-38(34,35)24-7-10-28-30-24)5-6-23(29-25)18-13-19(27)15-21(14-18)37-16-17(2)3/h5-7,10,13-15,17,20H,4,8-9,11-12,16H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyQSQUGWHXZCDOPU-UHFFFAOYSA-N
XLogP3.77
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250556) is 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CCOC1CCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)CC1.
What is the InChIKey of 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is QSQUGWHXZCDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5S/c1-4-36-20-8-11-32(12-9-20)25-22(26(33)31-38(34,35)24-7-10-28-30-24)5-6-23(29-25)18-13-19(27)15-21(14-18)37-16-17(2)3/h5-7,10,13-15,17,20H,4,8-9,11-12,16H2,1-3H3,(H,28,30)(H,31,33).
What are the key properties of 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxypiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).