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

C20H21ClF3N3O5S — CID 138710043

IUPAC6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(Cl)cnc32)ccc1OC
InChIInChI=1S/C20H21ClF3N3O5S/c1-4-32-17-7-12(5-6-16(17)31-2)15(10-33(3,29)30)27-18-14(8-13(21)9-25-18)26(19(27)28)11-20(22,23)24/h5-9,15H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeyCAUNVGRPLDSCFY-OAHLLOKOSA-N
MW507.92 g/mol
LogP3.45
Rot. Bonds8

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

6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 138710043) has the molecular formula C20H21ClF3N3O5S and a molecular weight of 507.92 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID138710043
Molecular FormulaC20H21ClF3N3O5S
Molecular Weight507.92 g/mol
Exact Mass507.08
IUPAC Name6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(Cl)cnc32)ccc1OC
InChIInChI=1S/C20H21ClF3N3O5S/c1-4-32-17-7-12(5-6-16(17)31-2)15(10-33(3,29)30)27-18-14(8-13(21)9-25-18)26(19(27)28)11-20(22,23)24/h5-9,15H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeyCAUNVGRPLDSCFY-OAHLLOKOSA-N
XLogP3.45
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one (CID 138710043) is 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(Cl)cnc32)ccc1OC.
What is the InChIKey of 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is CAUNVGRPLDSCFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClF3N3O5S/c1-4-32-17-7-12(5-6-16(17)31-2)15(10-33(3,29)30)27-18-14(8-13(21)9-25-18)26(19(27)28)11-20(22,23)24/h5-9,15H,4,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 507.92 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).