3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane

C23H28FN3O6S2 — CID 58414888

IUPAC3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)N1C2CCC1CC(Oc1ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)c1C)C2
InChIInChI=1S/C23H28FN3O6S2/c1-3-34(28,29)27-15-4-5-16(27)11-17(10-15)32-22-14(2)23(26-13-25-22)33-21-9-8-19(12-20(21)24)35(30,31)18-6-7-18/h8-9,12-13,15-18H,3-7,10-11H2,1-2H3
InChIKeyTZSIEBGGWJSZJY-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.38
Rot. Bonds8

About 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane

3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 58414888) has the molecular formula C23H28FN3O6S2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID58414888
Molecular FormulaC23H28FN3O6S2
Molecular Weight525.62 g/mol
Exact Mass525.14
IUPAC Name3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)N1C2CCC1CC(Oc1ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)c1C)C2
InChIInChI=1S/C23H28FN3O6S2/c1-3-34(28,29)27-15-4-5-16(27)11-17(10-15)32-22-14(2)23(26-13-25-22)33-21-9-8-19(12-20(21)24)35(30,31)18-6-7-18/h8-9,12-13,15-18H,3-7,10-11H2,1-2H3
InChIKeyTZSIEBGGWJSZJY-UHFFFAOYSA-N
XLogP3.38
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane (CID 58414888) is 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane is CCS(=O)(=O)N1C2CCC1CC(Oc1ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)c1C)C2.
What is the InChIKey of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is TZSIEBGGWJSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6S2/c1-3-34(28,29)27-15-4-5-16(27)11-17(10-15)32-22-14(2)23(26-13-25-22)33-21-9-8-19(12-20(21)24)35(30,31)18-6-7-18/h8-9,12-13,15-18H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane?
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 525.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).