3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one

C27H30FN3O5S — CID 138710133

IUPAC3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)n(C(C)C)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C27H30FN3O5S/c1-6-36-25-14-18(11-12-24(25)35-4)23(16-37(5,33)34)31-26-22(30(17(2)3)27(31)32)13-19(15-29-26)20-9-7-8-10-21(20)28/h7-15,17,23H,6,16H2,1-5H3/t23-/m0/s1
InChIKeyWTOFQWSEQNJZTO-QHCPKHFHSA-N
MW527.62 g/mol
LogP4.63
Rot. Bonds9

About 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one (PubChem CID 138710133) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
PubChem CID138710133
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)n(C(C)C)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C27H30FN3O5S/c1-6-36-25-14-18(11-12-24(25)35-4)23(16-37(5,33)34)31-26-22(30(17(2)3)27(31)32)13-19(15-29-26)20-9-7-8-10-21(20)28/h7-15,17,23H,6,16H2,1-5H3/t23-/m0/s1
InChIKeyWTOFQWSEQNJZTO-QHCPKHFHSA-N
XLogP4.63
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 138710157
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
6-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
CID 138735333
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-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064
6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710150
6-chloro-1-(2,2-difluoroethyl)-3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710055
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1-methylimidazo[4,5-b]pyridin-2-one
CID 175384140
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one (CID 138710133) is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one is CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)n(C(C)C)c3cc(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one?
The InChIKey is WTOFQWSEQNJZTO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-6-36-25-14-18(11-12-24(25)35-4)23(16-37(5,33)34)31-26-22(30(17(2)3)27(31)32)13-19(15-29-26)20-9-7-8-10-21(20)28/h7-15,17,23H,6,16H2,1-5H3/t23-/m0/s1.
What are the key properties of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one?
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one has a molecular weight of 527.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).