6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one

C20H22ClF2N3O5S — CID 138710150

IUPAC6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)cnc32)ccc1OC
InChIInChI=1S/C20H22ClF2N3O5S/c1-4-31-17-7-12(5-6-16(17)30-2)15(11-32(3,28)29)26-19-14(8-13(21)9-24-19)25(20(26)27)10-18(22)23/h5-9,15,18H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeyDLRYXBFFKGDKMW-OAHLLOKOSA-N
MW489.93 g/mol
LogP3.16
Rot. Bonds9

About 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one

6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 138710150) has the molecular formula C20H22ClF2N3O5S and a molecular weight of 489.93 g/mol. Its IUPAC name is 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
PubChem CID138710150
Molecular FormulaC20H22ClF2N3O5S
Molecular Weight489.93 g/mol
Exact Mass489.09
IUPAC Name6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)cnc32)ccc1OC
InChIInChI=1S/C20H22ClF2N3O5S/c1-4-31-17-7-12(5-6-16(17)30-2)15(11-32(3,28)29)26-19-14(8-13(21)9-24-19)25(20(26)27)10-18(22)23/h5-9,15,18H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeyDLRYXBFFKGDKMW-OAHLLOKOSA-N
XLogP3.16
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-1-(2,2-difluoroethyl)-3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710055
5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
CID 139306164
3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
CID 142292106
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 138710133
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
1-(2,2-difluoroethyl)-3-[(1S)-1-[3-[2-[4-[[3-[(1S)-1-[3-[2-[3-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl]methyl]-3-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-6-fluoroimidazo[4,5-b]pyridin-2-one
CID 138737059
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 138710455
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 138710157
6-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one (CID 138710150) is 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)cnc32)ccc1OC.
What is the InChIKey of 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is DLRYXBFFKGDKMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClF2N3O5S/c1-4-31-17-7-12(5-6-16(17)30-2)15(11-32(3,28)29)26-19-14(8-13(21)9-24-19)25(20(26)27)10-18(22)23/h5-9,15,18H,4,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one?
6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 489.93 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).