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

C28H30FN3O5S — CID 138710072

IUPAC1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CCC3)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C28H30FN3O5S/c1-4-37-26-15-18(12-13-25(26)36-2)24(17-38(3,34)35)32-27-23(31(28(32)33)20-8-7-9-20)14-19(16-30-27)21-10-5-6-11-22(21)29/h5-6,10-16,20,24H,4,7-9,17H2,1-3H3/t24-/m1/s1
InChIKeyUVROUISFBXUXKR-XMMPIXPASA-N
MW539.63 g/mol
LogP4.77
Rot. Bonds9

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

1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 138710072) has the molecular formula C28H30FN3O5S and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one
PubChem CID138710072
Molecular FormulaC28H30FN3O5S
Molecular Weight539.63 g/mol
Exact Mass539.19
IUPAC Name1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CCC3)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C28H30FN3O5S/c1-4-37-26-15-18(12-13-25(26)36-2)24(17-38(3,34)35)32-27-23(31(28(32)33)20-8-7-9-20)14-19(16-30-27)21-10-5-6-11-22(21)29/h5-6,10-16,20,24H,4,7-9,17H2,1-3H3/t24-/m1/s1
InChIKeyUVROUISFBXUXKR-XMMPIXPASA-N
XLogP4.77
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 138710060
CID 138710060
CID 138710122
CID 138710122
CID 138710124
CID 138710124
CID 138710215
CID 138710215
CID 138710254
CID 138710254
CID 138710381
CID 138710381
CID 138710382
CID 138710382
CID 155802650
CID 155802650
CID 155802661
CID 155802661
CID 138710041
CID 138710041
CID 138710043
CID 138710043
CID 138710065
CID 138710065

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one (CID 138710072) is 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CCC3)c3cc(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is UVROUISFBXUXKR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30FN3O5S/c1-4-37-26-15-18(12-13-25(26)36-2)24(17-38(3,34)35)32-27-23(31(28(32)33)20-8-7-9-20)14-19(16-30-27)21-10-5-6-11-22(21)29/h5-6,10-16,20,24H,4,7-9,17H2,1-3H3/t24-/m1/s1.
What are the key properties of 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one?
1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 539.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).