3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one

C26H28FN3O5S — CID 155802650

IUPAC3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(CC(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cc4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C26H28FN3O5S/c1-4-35-24-14-17(9-10-23(24)34-2)12-20(16-36(3,32)33)30-25-22(29-26(30)31)13-18(15-28-25)11-19-7-5-6-8-21(19)27/h5-10,13-15,20H,4,11-12,16H2,1-3H3,(H,29,31)
InChIKeyMSRWTUYGEVYHNP-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.69
Rot. Bonds10

About 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one

3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 155802650) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID155802650
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(CC(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cc4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C26H28FN3O5S/c1-4-35-24-14-17(9-10-23(24)34-2)12-20(16-36(3,32)33)30-25-22(29-26(30)31)13-18(15-28-25)11-19-7-5-6-8-21(19)27/h5-10,13-15,20H,4,11-12,16H2,1-3H3,(H,29,31)
InChIKeyMSRWTUYGEVYHNP-UHFFFAOYSA-N
XLogP3.69
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one (CID 155802650) is 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc(CC(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cc4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is MSRWTUYGEVYHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-4-35-24-14-17(9-10-23(24)34-2)12-20(16-36(3,32)33)30-25-22(29-26(30)31)13-18(15-28-25)11-19-7-5-6-8-21(19)27/h5-10,13-15,20H,4,11-12,16H2,1-3H3,(H,29,31).
What are the key properties of 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 513.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]-6-[(2-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 155802650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).