5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C20H24FN5O4S — CID 69050486

IUPAC5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1
InChIInChI=1S/C20H24FN5O4S/c1-13(2)19-23-20(30-24-19)25-8-6-14(7-9-25)26-12-15(11-22-26)29-18-5-4-16(10-17(18)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3
InChIKeyYQPOWUVNNUPJAS-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.57
Rot. Bonds6

About 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 69050486) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID69050486
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1
InChIInChI=1S/C20H24FN5O4S/c1-13(2)19-23-20(30-24-19)25-8-6-14(7-9-25)26-12-15(11-22-26)29-18-5-4-16(10-17(18)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3
InChIKeyYQPOWUVNNUPJAS-UHFFFAOYSA-N
XLogP3.57
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[1-(1-Ethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazole
CID 124044138
5-Ethyl-2-{4-[3-(2-fluoro-4-methanesulfonyl-phenoxymethyl)-[1,2,4]triazol-1-yl]-piperidin-1-yl}-pyrimidine
CID 25176035
4-(2-fluoro-4-methanesulfonyl-phenoxy)-1-[1-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 44514688
4-(3-fluoro-4-methanesulfonyl-phenoxy)-1-[1-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 57964937
5-[4-[4-(2-Fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 69050522
5-[4-[4-(3-Fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 69054638
3-Fluoro-4-methanesulfonyl-phenoxy-1-[1-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 86636110
(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90389010
3-(2-Fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90389012
5-[8-[5-Fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46836090
5-[3-[5-Fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46836092
1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-YL}piperidine
CID 124070689

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 69050486) is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1.
What is the InChIKey of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is YQPOWUVNNUPJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-13(2)19-23-20(30-24-19)25-8-6-14(7-9-25)26-12-15(11-22-26)29-18-5-4-16(10-17(18)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 449.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 69050486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).