3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

C22H22FN5O5S — CID 11352256

IUPAC3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(CC)no2)CC1
InChIInChI=1S/C22H22FN5O5S/c1-4-16-20(31-14-8-10-28(11-9-14)22-26-19(5-2)27-33-22)24-13-25-21(16)32-18-7-6-15(12-17(18)23)34(3,29)30/h1,6-7,12-14H,5,8-11H2,2-3H3
InChIKeyGGUXFXPGTFEOGQ-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.79
Rot. Bonds7

About 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 11352256) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
PubChem CID11352256
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(CC)no2)CC1
InChIInChI=1S/C22H22FN5O5S/c1-4-16-20(31-14-8-10-28(11-9-14)22-26-19(5-2)27-33-22)24-13-25-21(16)32-18-7-6-15(12-17(18)23)34(3,29)30/h1,6-7,12-14H,5,8-11H2,2-3H3
InChIKeyGGUXFXPGTFEOGQ-UHFFFAOYSA-N
XLogP2.79
TPSA120.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (CID 11352256) is 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is C#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(CC)no2)CC1.
What is the InChIKey of 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is GGUXFXPGTFEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-4-16-20(31-14-8-10-28(11-9-14)22-26-19(5-2)27-33-22)24-13-25-21(16)32-18-7-6-15(12-17(18)23)34(3,29)30/h1,6-7,12-14H,5,8-11H2,2-3H3.
What are the key properties of 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 487.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 11352256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).