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

C19H19FN4O5S — CID 67334638

IUPAC2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1
InChIInChI=1S/C19H19FN4O5S/c1-12-4-5-16(14(20)9-12)30(28,29)22-8-6-13(10-22)24-18-15(3-2-7-21-18)23(19(24)27)11-17(25)26/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,25,26)
InChIKeyGCBLNLIWSUQVCH-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.37
Rot. Bonds5

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

2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 67334638) has the molecular formula C19H19FN4O5S and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID67334638
Molecular FormulaC19H19FN4O5S
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Name2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1
InChIInChI=1S/C19H19FN4O5S/c1-12-4-5-16(14(20)9-12)30(28,29)22-8-6-13(10-22)24-18-15(3-2-7-21-18)23(19(24)27)11-17(25)26/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,25,26)
InChIKeyGCBLNLIWSUQVCH-UHFFFAOYSA-N
XLogP1.37
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.37
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)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 67334638) is 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-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)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)C2)c(F)c1.
What is the InChIKey of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is GCBLNLIWSUQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S/c1-12-4-5-16(14(20)9-12)30(28,29)22-8-6-13(10-22)24-18-15(3-2-7-21-18)23(19(24)27)11-17(25)26/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[3-[1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 434.45 g/mol, XLogP of 1.37, 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)sulfonylpyrrolidin-3-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 67334638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).