3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one

C24H23F2N3O5S — CID 138710215

IUPAC3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4)ccnc32)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O5S/c1-3-33-20-13-16(9-10-19(20)34-23(25)26)18(14-35(2,31)32)29-22-21(28-24(29)30)17(11-12-27-22)15-7-5-4-6-8-15/h4-13,18,23H,3,14H2,1-2H3,(H,28,30)
InChIKeyKGUQUCVQHZGFJP-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.03
Rot. Bonds9

About 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one

3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710215) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710215
Molecular FormulaC24H23F2N3O5S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4)ccnc32)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O5S/c1-3-33-20-13-16(9-10-19(20)34-23(25)26)18(14-35(2,31)32)29-22-21(28-24(29)30)17(11-12-27-22)15-7-5-4-6-8-15/h4-13,18,23H,3,14H2,1-2H3,(H,28,30)
InChIKeyKGUQUCVQHZGFJP-UHFFFAOYSA-N
XLogP4.03
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.03
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]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one (CID 138710215) is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4)ccnc32)ccc1OC(F)F.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is KGUQUCVQHZGFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c1-3-33-20-13-16(9-10-19(20)34-23(25)26)18(14-35(2,31)32)29-22-21(28-24(29)30)17(11-12-27-22)15-7-5-4-6-8-15/h4-13,18,23H,3,14H2,1-2H3,(H,28,30).
What are the key properties of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 503.53 g/mol, XLogP of 4.03, 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]-7-phenyl-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).