1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one

C26H27F3N4O5S — CID 156838403

IUPAC1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3c(C)c(-c4ccc(F)cc4)cnc32)ccc1OC
InChIInChI=1S/C26H27F3N4O5S/c1-5-38-25-21(37-3)11-10-19(31-25)20(14-39(4,35)36)33-24-23(32(26(33)34)13-22(28)29)15(2)18(12-30-24)16-6-8-17(27)9-7-16/h6-12,20,22H,5,13-14H2,1-4H3/t20-/m1/s1
InChIKeyVPEDKANRBBORNV-HXUWFJFHSA-N
MW564.59 g/mol
LogP4.01
Rot. Bonds10

About 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one

1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 156838403) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one
PubChem CID156838403
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3c(C)c(-c4ccc(F)cc4)cnc32)ccc1OC
InChIInChI=1S/C26H27F3N4O5S/c1-5-38-25-21(37-3)11-10-19(31-25)20(14-39(4,35)36)33-24-23(32(26(33)34)13-22(28)29)15(2)18(12-30-24)16-6-8-17(27)9-7-16/h6-12,20,22H,5,13-14H2,1-4H3/t20-/m1/s1
InChIKeyVPEDKANRBBORNV-HXUWFJFHSA-N
XLogP4.01
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one (CID 156838403) is 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3c(C)c(-c4ccc(F)cc4)cnc32)ccc1OC.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is VPEDKANRBBORNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27F3N4O5S/c1-5-38-25-21(37-3)11-10-19(31-25)20(14-39(4,35)36)33-24-23(32(26(33)34)13-22(28)29)15(2)18(12-30-24)16-6-8-17(27)9-7-16/h6-12,20,22H,5,13-14H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 564.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-7-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 156838403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).