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

C22H26FN3O6S2 — CID 58414756

IUPAC8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C22H26FN3O6S2/c1-13-21(24-12-25-22(13)32-20-8-7-18(11-19(20)23)33(2,27)28)31-16-9-14-3-4-15(10-16)26(14)34(29,30)17-5-6-17/h7-8,11-12,14-17H,3-6,9-10H2,1-2H3
InChIKeyVMIXUBNIKCIWPB-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.99
Rot. Bonds7

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

8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 58414756) has the molecular formula C22H26FN3O6S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID58414756
Molecular FormulaC22H26FN3O6S2
Molecular Weight511.60 g/mol
Exact Mass511.12
IUPAC Name8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C22H26FN3O6S2/c1-13-21(24-12-25-22(13)32-20-8-7-18(11-19(20)23)33(2,27)28)31-16-9-14-3-4-15(10-16)26(14)34(29,30)17-5-6-17/h7-8,11-12,14-17H,3-6,9-10H2,1-2H3
InChIKeyVMIXUBNIKCIWPB-UHFFFAOYSA-N
XLogP2.99
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 58414756) is 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is VMIXUBNIKCIWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O6S2/c1-13-21(24-12-25-22(13)32-20-8-7-18(11-19(20)23)33(2,27)28)31-16-9-14-3-4-15(10-16)26(14)34(29,30)17-5-6-17/h7-8,11-12,14-17H,3-6,9-10H2,1-2H3.
What are the key properties of 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 511.60 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).