5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole

C24H28FN5O4S — CID 46836084

IUPAC5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2
InChIInChI=1S/C24H28FN5O4S/c1-13(2)21-28-24(34-29-21)15-9-16-5-6-17(10-15)30(16)22-14(3)23(27-12-26-22)33-20-8-7-18(11-19(20)25)35(4,31)32/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3
InChIKeyXBSOKNMZPCJGKV-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.54
Rot. Bonds6

About 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 46836084) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID46836084
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Name5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2
InChIInChI=1S/C24H28FN5O4S/c1-13(2)21-28-24(34-29-21)15-9-16-5-6-17(10-15)30(16)22-14(3)23(27-12-26-22)33-20-8-7-18(11-19(20)25)35(4,31)32/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3
InChIKeyXBSOKNMZPCJGKV-UHFFFAOYSA-N
XLogP4.54
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[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-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 46836084) is 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2.
What is the InChIKey of 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XBSOKNMZPCJGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-13(2)21-28-24(34-29-21)15-9-16-5-6-17(10-15)30(16)22-14(3)23(27-12-26-22)33-20-8-7-18(11-19(20)25)35(4,31)32/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 501.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46836084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).