3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one

C26H27F2N3O5S — CID 155802661

IUPAC3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4C)cnc32)ccc1OC(F)F
InChIInChI=1S/C26H27F2N3O5S/c1-5-35-22-12-17(10-11-21(22)36-25(27)28)20(14-37(4,33)34)31-24-23(30-26(31)32)16(3)19(13-29-24)18-9-7-6-8-15(18)2/h6-13,20,25H,5,14H2,1-4H3,(H,30,32)
InChIKeyITVOKJDZEUPYGG-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.64
Rot. Bonds9

About 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one

3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 155802661) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID155802661
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4C)cnc32)ccc1OC(F)F
InChIInChI=1S/C26H27F2N3O5S/c1-5-35-22-12-17(10-11-21(22)36-25(27)28)20(14-37(4,33)34)31-24-23(30-26(31)32)16(3)19(13-29-24)18-9-7-6-8-15(18)2/h6-13,20,25H,5,14H2,1-4H3,(H,30,32)
InChIKeyITVOKJDZEUPYGG-UHFFFAOYSA-N
XLogP4.64
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.64
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-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one (CID 155802661) is 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(C)c(-c4ccccc4C)cnc32)ccc1OC(F)F.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is ITVOKJDZEUPYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-5-35-22-12-17(10-11-21(22)36-25(27)28)20(14-37(4,33)34)31-24-23(30-26(31)32)16(3)19(13-29-24)18-9-7-6-8-15(18)2/h6-13,20,25H,5,14H2,1-4H3,(H,30,32).
What are the key properties of 3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 531.58 g/mol, XLogP of 4.64, 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-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 155802661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).