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

C23H23FN4O5S — CID 138710065

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)cnc32)ccc1OC
InChIInChI=1S/C23H23FN4O5S/c1-4-33-20-11-14(7-8-19(20)32-2)18(13-34(3,30)31)28-22-17(27-23(28)29)10-15(12-26-22)21-16(24)6-5-9-25-21/h5-12,18H,4,13H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyGYGPWGKGEZGDRJ-GOSISDBHSA-N
MW486.53 g/mol
LogP2.97
Rot. Bonds8

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

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710065) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710065
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)cnc32)ccc1OC
InChIInChI=1S/C23H23FN4O5S/c1-4-33-20-11-14(7-8-19(20)32-2)18(13-34(3,30)31)28-22-17(27-23(28)29)10-15(12-26-22)21-16(24)6-5-9-25-21/h5-12,18H,4,13H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyGYGPWGKGEZGDRJ-GOSISDBHSA-N
XLogP2.97
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one (CID 138710065) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is GYGPWGKGEZGDRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-4-33-20-11-14(7-8-19(20)32-2)18(13-34(3,30)31)28-22-17(27-23(28)29)10-15(12-26-22)21-16(24)6-5-9-25-21/h5-12,18H,4,13H2,1-3H3,(H,27,29)/t18-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 486.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).