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

C26H32FN5O5S — CID 121250968

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCOCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1
InChIInChI=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)
InChIKeyAPFADDIBDXSVBL-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.63
Rot. Bonds10

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 Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121250968
Molecular FormulaC26H32FN5O5S
Molecular Weight545.64 g/mol
Exact Mass545.21
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCOCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)C1
InChIInChI=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)
InChIKeyAPFADDIBDXSVBL-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).