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

C22H24F2N6O4S — CID 46836090

IUPAC5-[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
SMILESCC(C)c1noc(N2CC3CCC(C2)N3c2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2F)n1
InChIInChI=1S/C22H24F2N6O4S/c1-12(2)19-27-22(34-28-19)29-9-13-4-5-14(10-29)30(13)20-18(24)21(26-11-25-20)33-17-7-6-15(8-16(17)23)35(3,31)32/h6-8,11-14H,4-5,9-10H2,1-3H3
InChIKeyPDDKTGOKXHAZBH-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.31
Rot. Bonds6

About 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

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 (PubChem CID 46836090) has the molecular formula C22H24F2N6O4S and a molecular weight of 506.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID46836090
Molecular FormulaC22H24F2N6O4S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC Name5-[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
SMILESCC(C)c1noc(N2CC3CCC(C2)N3c2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2F)n1
InChIInChI=1S/C22H24F2N6O4S/c1-12(2)19-27-22(34-28-19)29-9-13-4-5-14(10-29)30(13)20-18(24)21(26-11-25-20)33-17-7-6-15(8-16(17)23)35(3,31)32/h6-8,11-14H,4-5,9-10H2,1-3H3
InChIKeyPDDKTGOKXHAZBH-UHFFFAOYSA-N
XLogP3.31
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1noc(N2CC3CCC(C2)N3c2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2F)n1.
What is the InChIKey of 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?
The InChIKey is PDDKTGOKXHAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O4S/c1-12(2)19-27-22(34-28-19)29-9-13-4-5-14(10-29)30(13)20-18(24)21(26-11-25-20)33-17-7-6-15(8-16(17)23)35(3,31)32/h6-8,11-14H,4-5,9-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 506.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46836090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).