2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone

C28H27FN4O5S2 — CID 59856783

IUPAC2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(-c3ccccn3)s2)CC1
InChIInChI=1S/C28H27FN4O5S2/c1-18-27(31-17-32-28(18)38-24-7-6-20(15-21(24)29)40(2,35)36)37-19-10-13-33(14-11-19)16-23(34)26-9-8-25(39-26)22-5-3-4-12-30-22/h3-9,12,15,17,19H,10-11,13-14,16H2,1-2H3
InChIKeyKSKUVUKLKZSZLR-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.97
Rot. Bonds9

About 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone (PubChem CID 59856783) has the molecular formula C28H27FN4O5S2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
PubChem CID59856783
Molecular FormulaC28H27FN4O5S2
Molecular Weight582.68 g/mol
Exact Mass582.14
IUPAC Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(-c3ccccn3)s2)CC1
InChIInChI=1S/C28H27FN4O5S2/c1-18-27(31-17-32-28(18)38-24-7-6-20(15-21(24)29)40(2,35)36)37-19-10-13-33(14-11-19)16-23(34)26-9-8-25(39-26)22-5-3-4-12-30-22/h3-9,12,15,17,19H,10-11,13-14,16H2,1-2H3
InChIKeyKSKUVUKLKZSZLR-UHFFFAOYSA-N
XLogP4.97
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone (CID 59856783) is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(-c3ccccn3)s2)CC1.
What is the InChIKey of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The InChIKey is KSKUVUKLKZSZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S2/c1-18-27(31-17-32-28(18)38-24-7-6-20(15-21(24)29)40(2,35)36)37-19-10-13-33(14-11-19)16-23(34)26-9-8-25(39-26)22-5-3-4-12-30-22/h3-9,12,15,17,19H,10-11,13-14,16H2,1-2H3.
What are the key properties of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone has a molecular weight of 582.68 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 59856783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).