3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one

C24H22F3N3O5S — CID 138710124

IUPAC3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4F)cnc32)ccc1OC(F)F
InChIInChI=1S/C24H22F3N3O5S/c1-3-34-21-11-14(8-9-20(21)35-23(26)27)19(13-36(2,32)33)30-22-18(29-24(30)31)10-15(12-28-22)16-6-4-5-7-17(16)25/h4-12,19,23H,3,13H2,1-2H3,(H,29,31)
InChIKeyJUVVEUXTHRFKRN-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.16
Rot. Bonds9

About 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one

3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710124) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710124
Molecular FormulaC24H22F3N3O5S
Molecular Weight521.52 g/mol
Exact Mass521.12
IUPAC Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4F)cnc32)ccc1OC(F)F
InChIInChI=1S/C24H22F3N3O5S/c1-3-34-21-11-14(8-9-20(21)35-23(26)27)19(13-36(2,32)33)30-22-18(29-24(30)31)10-15(12-28-22)16-6-4-5-7-17(16)25/h4-12,19,23H,3,13H2,1-2H3,(H,29,31)
InChIKeyJUVVEUXTHRFKRN-UHFFFAOYSA-N
XLogP4.16
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one (CID 138710124) is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4F)cnc32)ccc1OC(F)F.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is JUVVEUXTHRFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c1-3-34-21-11-14(8-9-20(21)35-23(26)27)19(13-36(2,32)33)30-22-18(29-24(30)31)10-15(12-28-22)16-6-4-5-7-17(16)25/h4-12,19,23H,3,13H2,1-2H3,(H,29,31).
What are the key properties of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 521.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).