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

C25H27FN4O5S — CID 156838571

IUPAC3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3c(C)c(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C25H27FN4O5S/c1-6-35-24-21(34-4)12-11-19(28-24)20(14-36(5,32)33)30-23-22(29(3)25(30)31)15(2)17(13-27-23)16-9-7-8-10-18(16)26/h7-13,20H,6,14H2,1-5H3/t20-/m1/s1
InChIKeyTWHGNPSCWFDAPT-HXUWFJFHSA-N
MW514.58 g/mol
LogP3.29
Rot. Bonds8

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

3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one (PubChem CID 156838571) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one
PubChem CID156838571
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3c(C)c(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C25H27FN4O5S/c1-6-35-24-21(34-4)12-11-19(28-24)20(14-36(5,32)33)30-23-22(29(3)25(30)31)15(2)17(13-27-23)16-9-7-8-10-18(16)26/h7-13,20H,6,14H2,1-5H3/t20-/m1/s1
InChIKeyTWHGNPSCWFDAPT-HXUWFJFHSA-N
XLogP3.29
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one (CID 156838571) is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3c(C)c(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?
The InChIKey is TWHGNPSCWFDAPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-6-35-24-21(34-4)12-11-19(28-24)20(14-36(5,32)33)30-23-22(29(3)25(30)31)15(2)17(13-27-23)16-9-7-8-10-18(16)26/h7-13,20H,6,14H2,1-5H3/t20-/m1/s1.
What are the key properties of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?
3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one has a molecular weight of 514.58 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 156838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).