2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C22H17F2N3O6 — CID 68785032

IUPAC2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccc(F)cc4F)nc3)c1=O)COC2
InChIInChI=1S/C22H17F2N3O6/c23-12-2-3-13(15(24)5-12)16-4-1-11(6-25-16)8-27-17-10-33-9-14(17)20(30)19(22(27)32)21(31)26-7-18(28)29/h1-6,30H,7-10H2,(H,26,31)(H,28,29)
InChIKeyABNCHSWOMMMTKG-UHFFFAOYSA-N
MW457.39 g/mol
LogP1.79
Rot. Bonds6

About 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 68785032) has the molecular formula C22H17F2N3O6 and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID68785032
Molecular FormulaC22H17F2N3O6
Molecular Weight457.39 g/mol
Exact Mass457.11
IUPAC Name2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccc(F)cc4F)nc3)c1=O)COC2
InChIInChI=1S/C22H17F2N3O6/c23-12-2-3-13(15(24)5-12)16-4-1-11(6-25-16)8-27-17-10-33-9-14(17)20(30)19(22(27)32)21(31)26-7-18(28)29/h1-6,30H,7-10H2,(H,26,31)(H,28,29)
InChIKeyABNCHSWOMMMTKG-UHFFFAOYSA-N
XLogP1.79
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 68785032) is 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccc(F)cc4F)nc3)c1=O)COC2.
What is the InChIKey of 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is ABNCHSWOMMMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O6/c23-12-2-3-13(15(24)5-12)16-4-1-11(6-25-16)8-27-17-10-33-9-14(17)20(30)19(22(27)32)21(31)26-7-18(28)29/h1-6,30H,7-10H2,(H,26,31)(H,28,29).
What are the key properties of 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 457.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68785032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).