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

C23H24FN5O5S — CID 11191274

IUPAC5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H24FN5O5S/c1-5-17-21(32-15-8-10-29(11-9-15)23-27-20(14(2)3)28-34-23)25-13-26-22(17)33-19-7-6-16(12-18(19)24)35(4,30)31/h1,6-7,12-15H,8-11H2,2-4H3
InChIKeyHIQWBSMZSYOGER-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.35
Rot. Bonds7

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

5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 11191274) has the molecular formula C23H24FN5O5S and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID11191274
Molecular FormulaC23H24FN5O5S
Molecular Weight501.54 g/mol
Exact Mass501.15
IUPAC Name5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H24FN5O5S/c1-5-17-21(32-15-8-10-29(11-9-15)23-27-20(14(2)3)28-34-23)25-13-26-22(17)33-19-7-6-16(12-18(19)24)35(4,30)31/h1,6-7,12-15H,8-11H2,2-4H3
InChIKeyHIQWBSMZSYOGER-UHFFFAOYSA-N
XLogP3.35
TPSA120.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
Isopropyl 4-(6-(2-fluoro-4-(methylsulfonyl)phenoxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 54584625
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
5-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
CID 11305790
3-Ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 11352256
3-Ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 11386019
4-[5-Ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 11408263
3-Amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one
CID 11443316
2-Amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
CID 11454457
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701172
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701235
Propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 46835956

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 11191274) is 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is C#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.
What is the InChIKey of 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HIQWBSMZSYOGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O5S/c1-5-17-21(32-15-8-10-29(11-9-15)23-27-20(14(2)3)28-34-23)25-13-26-22(17)33-19-7-6-16(12-18(19)24)35(4,30)31/h1,6-7,12-15H,8-11H2,2-4H3.
What are the key properties of 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 501.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 11191274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).