2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

C28H32FN3O5S — CID 131989358

IUPAC2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3C(C)CCC3C)n2)c1
InChIInChI=1S/C28H32FN3O5S/c1-17(2)16-36-22-14-20(13-21(29)15-22)24-11-10-23(28(31-24)37-26-18(3)8-9-19(26)4)27(33)32-38(34,35)25-7-5-6-12-30-25/h5-7,10-15,17-19,26H,8-9,16H2,1-4H3,(H,32,33)
InChIKeyKHRYYBSCJJAOQX-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.25
Rot. Bonds9

About 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 131989358) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
PubChem CID131989358
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC Name2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3C(C)CCC3C)n2)c1
InChIInChI=1S/C28H32FN3O5S/c1-17(2)16-36-22-14-20(13-21(29)15-22)24-11-10-23(28(31-24)37-26-18(3)8-9-19(26)4)27(33)32-38(34,35)25-7-5-6-12-30-25/h5-7,10-15,17-19,26H,8-9,16H2,1-4H3,(H,32,33)
InChIKeyKHRYYBSCJJAOQX-UHFFFAOYSA-N
XLogP5.25
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 131989358) is 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3C(C)CCC3C)n2)c1.
What is the InChIKey of 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is KHRYYBSCJJAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-17(2)16-36-22-14-20(13-21(29)15-22)24-11-10-23(28(31-24)37-26-18(3)8-9-19(26)4)27(33)32-38(34,35)25-7-5-6-12-30-25/h5-7,10-15,17-19,26H,8-9,16H2,1-4H3,(H,32,33).
What are the key properties of 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylcyclopentyl)oxy-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 131989358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).