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

C17H14ClFN2O6 — CID 118981598

IUPAC2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1F)C(=O)n1c2c(c(O)cc1=O)COC2
InChIInChI=1S/C17H14ClFN2O6/c18-10-2-1-9(12(19)3-10)5-20(6-16(24)25)17(26)21-13-8-27-7-11(13)14(22)4-15(21)23/h1-4,22H,5-8H2,(H,24,25)
InChIKeyLGTHIRJKBFICJB-UHFFFAOYSA-N
MW396.76 g/mol
LogP1.93
Rot. Bonds4

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

2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid (PubChem CID 118981598) has the molecular formula C17H14ClFN2O6 and a molecular weight of 396.76 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid
PubChem CID118981598
Molecular FormulaC17H14ClFN2O6
Molecular Weight396.76 g/mol
Exact Mass396.05
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1F)C(=O)n1c2c(c(O)cc1=O)COC2
InChIInChI=1S/C17H14ClFN2O6/c18-10-2-1-9(12(19)3-10)5-20(6-16(24)25)17(26)21-13-8-27-7-11(13)14(22)4-15(21)23/h1-4,22H,5-8H2,(H,24,25)
InChIKeyLGTHIRJKBFICJB-UHFFFAOYSA-N
XLogP1.93
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid (CID 118981598) is 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid is O=C(O)CN(Cc1ccc(Cl)cc1F)C(=O)n1c2c(c(O)cc1=O)COC2.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid?
The InChIKey is LGTHIRJKBFICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O6/c18-10-2-1-9(12(19)3-10)5-20(6-16(24)25)17(26)21-13-8-27-7-11(13)14(22)4-15(21)23/h1-4,22H,5-8H2,(H,24,25).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid?
2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid has a molecular weight of 396.76 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl-(4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 118981598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).