propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C23H28FN3O6S — CID 46932761

IUPACpropan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1c(OCC23CCN(C(=O)OC(C)C)CC2C3)ncnc1Oc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C23H28FN3O6S/c1-14(2)32-22(28)27-8-7-23(10-16(23)11-27)12-31-20-15(3)21(26-13-25-20)33-19-6-5-17(9-18(19)24)34(4,29)30/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3
InChIKeyAGFWVOJJJACJMI-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.76
Rot. Bonds7

About propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 46932761) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID46932761
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Namepropan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1c(OCC23CCN(C(=O)OC(C)C)CC2C3)ncnc1Oc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C23H28FN3O6S/c1-14(2)32-22(28)27-8-7-23(10-16(23)11-27)12-31-20-15(3)21(26-13-25-20)33-19-6-5-17(9-18(19)24)34(4,29)30/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3
InChIKeyAGFWVOJJJACJMI-UHFFFAOYSA-N
XLogP3.76
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 46932761) is propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cc1c(OCC23CCN(C(=O)OC(C)C)CC2C3)ncnc1Oc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is AGFWVOJJJACJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-14(2)32-22(28)27-8-7-23(10-16(23)11-27)12-31-20-15(3)21(26-13-25-20)33-19-6-5-17(9-18(19)24)34(4,29)30/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3.
What are the key properties of propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 46932761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).