2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

C22H20FN3O5S — CID 67489920

IUPAC2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nc3ncc(F)cc3[nH]2)c1
InChIInChI=1S/C22H20FN3O5S/c1-13(12-27)30-17-7-14(21-25-20-9-15(23)11-24-22(20)26-21)8-18(10-17)31-16-3-5-19(6-4-16)32(2,28)29/h3-11,13,27H,12H2,1-2H3,(H,24,25,26)
InChIKeyAUBVFNUWHCFECT-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.72
Rot. Bonds7

About 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (PubChem CID 67489920) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
PubChem CID67489920
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nc3ncc(F)cc3[nH]2)c1
InChIInChI=1S/C22H20FN3O5S/c1-13(12-27)30-17-7-14(21-25-20-9-15(23)11-24-22(20)26-21)8-18(10-17)31-16-3-5-19(6-4-16)32(2,28)29/h3-11,13,27H,12H2,1-2H3,(H,24,25,26)
InChIKeyAUBVFNUWHCFECT-UHFFFAOYSA-N
XLogP3.72
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The IUPAC name of 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (CID 67489920) is 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.
What is the SMILES notation for 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The canonical SMILES for 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is CC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nc3ncc(F)cc3[nH]2)c1.
What is the InChIKey of 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The InChIKey is AUBVFNUWHCFECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-13(12-27)30-17-7-14(21-25-20-9-15(23)11-24-22(20)26-21)8-18(10-17)31-16-3-5-19(6-4-16)32(2,28)29/h3-11,13,27H,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol has a molecular weight of 457.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 67489920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).