3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one

C23H22FN3O5S — CID 138710204

IUPAC3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4F)ccnc32)cc1OC
InChIInChI=1S/C23H22FN3O5S/c1-31-19-9-8-14(12-20(19)32-2)18(13-33(3,29)30)27-22-21(26-23(27)28)16(10-11-25-22)15-6-4-5-7-17(15)24/h4-12,18H,13H2,1-3H3,(H,26,28)
InChIKeyXWMDGWDNEZLAIX-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.18
Rot. Bonds7

About 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one

3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710204) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710204
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4F)ccnc32)cc1OC
InChIInChI=1S/C23H22FN3O5S/c1-31-19-9-8-14(12-20(19)32-2)18(13-33(3,29)30)27-22-21(26-23(27)28)16(10-11-25-22)15-6-4-5-7-17(15)24/h4-12,18H,13H2,1-3H3,(H,26,28)
InChIKeyXWMDGWDNEZLAIX-UHFFFAOYSA-N
XLogP3.18
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one
CID 159601611
6-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138734019
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-hydroxyphenyl)-1H-benzimidazol-2-one
CID 142292004
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
CID 139306714
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 138710157
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
CID 138734032
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 138710133

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one (CID 138710204) is 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one is COc1ccc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4F)ccnc32)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is XWMDGWDNEZLAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-31-19-9-8-14(12-20(19)32-2)18(13-33(3,29)30)27-22-21(26-23(27)28)16(10-11-25-22)15-6-4-5-7-17(15)24/h4-12,18H,13H2,1-3H3,(H,26,28).
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 471.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).