3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one

C25H26FN3O5S — CID 138710254

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C25H26FN3O5S/c1-5-34-22-12-16(10-11-21(22)33-3)20(14-35(4,31)32)29-24-23(28-25(29)30)15(2)18(13-27-24)17-8-6-7-9-19(17)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyQZCFJAADYMRLSA-HXUWFJFHSA-N
MW499.56 g/mol
LogP3.88
Rot. Bonds8

About 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710254) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710254
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C25H26FN3O5S/c1-5-34-22-12-16(10-11-21(22)33-3)20(14-35(4,31)32)29-24-23(28-25(29)30)15(2)18(13-27-24)17-8-6-7-9-19(17)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyQZCFJAADYMRLSA-HXUWFJFHSA-N
XLogP3.88
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one (CID 138710254) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is QZCFJAADYMRLSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-5-34-22-12-16(10-11-21(22)33-3)20(14-35(4,31)32)29-24-23(28-25(29)30)15(2)18(13-27-24)17-8-6-7-9-19(17)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 499.56 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).