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

C25H24F3N3O5S — CID 138710122

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)cnc32)ccc1OC
InChIInChI=1S/C25H24F3N3O5S/c1-4-36-22-12-15(9-10-21(22)35-2)20(14-37(3,33)34)31-23-19(30-24(31)32)11-16(13-29-23)17-7-5-6-8-18(17)25(26,27)28/h5-13,20H,4,14H2,1-3H3,(H,30,32)/t20-/m1/s1
InChIKeyCUOCSFZLQPWEAC-HXUWFJFHSA-N
MW535.54 g/mol
LogP4.45
Rot. Bonds8

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

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710122) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710122
Molecular FormulaC25H24F3N3O5S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)cnc32)ccc1OC
InChIInChI=1S/C25H24F3N3O5S/c1-4-36-22-12-15(9-10-21(22)35-2)20(14-37(3,33)34)31-23-19(30-24(31)32)11-16(13-29-23)17-7-5-6-8-18(17)25(26,27)28/h5-13,20H,4,14H2,1-3H3,(H,30,32)/t20-/m1/s1
InChIKeyCUOCSFZLQPWEAC-HXUWFJFHSA-N
XLogP4.45
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one (CID 138710122) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)cnc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is CUOCSFZLQPWEAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c1-4-36-22-12-15(9-10-21(22)35-2)20(14-37(3,33)34)31-23-19(30-24(31)32)11-16(13-29-23)17-7-5-6-8-18(17)25(26,27)28/h5-13,20H,4,14H2,1-3H3,(H,30,32)/t20-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 535.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).