2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

C20H21FN4O5S — CID 67335423

IUPAC2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1
InChIInChI=1S/C20H21FN4O5S/c1-13-6-7-17(15(21)10-13)31(29,30)23-9-3-4-14(11-23)25-19-16(5-2-8-22-19)24(20(25)28)12-18(26)27/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,26,27)
InChIKeyZMQAZZHDVLODAI-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.76
Rot. Bonds5

About 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 67335423) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID67335423
Molecular FormulaC20H21FN4O5S
Molecular Weight448.48 g/mol
Exact Mass448.12
IUPAC Name2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1
InChIInChI=1S/C20H21FN4O5S/c1-13-6-7-17(15(21)10-13)31(29,30)23-9-3-4-14(11-23)25-19-16(5-2-8-22-19)24(20(25)28)12-18(26)27/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,26,27)
InChIKeyZMQAZZHDVLODAI-UHFFFAOYSA-N
XLogP1.76
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 67335423) is 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1.
What is the InChIKey of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is ZMQAZZHDVLODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-13-6-7-17(15(21)10-13)31(29,30)23-9-3-4-14(11-23)25-19-16(5-2-8-22-19)24(20(25)28)12-18(26)27/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 448.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 67335423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).