3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid

C20H24FN3O7S2 — CID 58254533

IUPAC3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CCS(=O)O)CC1
InChIInChI=1S/C20H24FN3O7S2/c1-13-19(30-14-5-8-24(9-6-14)18(25)7-10-32(26)27)22-12-23-20(13)31-17-4-3-15(11-16(17)21)33(2,28)29/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)
InChIKeyJSAOHOKSNGRMFX-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.10
Rot. Bonds8

About 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid

3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid (PubChem CID 58254533) has the molecular formula C20H24FN3O7S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid
PubChem CID58254533
Molecular FormulaC20H24FN3O7S2
Molecular Weight501.56 g/mol
Exact Mass501.10
IUPAC Name3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CCS(=O)O)CC1
InChIInChI=1S/C20H24FN3O7S2/c1-13-19(30-14-5-8-24(9-6-14)18(25)7-10-32(26)27)22-12-23-20(13)31-17-4-3-15(11-16(17)21)33(2,28)29/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)
InChIKeyJSAOHOKSNGRMFX-UHFFFAOYSA-N
XLogP2.10
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid (CID 58254533) is 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CCS(=O)O)CC1.
What is the InChIKey of 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid?
The InChIKey is JSAOHOKSNGRMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O7S2/c1-13-19(30-14-5-8-24(9-6-14)18(25)7-10-32(26)27)22-12-23-20(13)31-17-4-3-15(11-16(17)21)33(2,28)29/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid?
3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid has a molecular weight of 501.56 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 58254533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).