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

C17H13F3N2O6 — CID 118978237

IUPAC2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)8-1-3-9(4-2-8)22-11-7-28-6-10(11)14(25)13(16(22)27)15(26)21-5-12(23)24/h1-4,25H,5-7H2,(H,21,26)(H,23,24)
InChIKeyFXNHWVFHEPYDHZ-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.41
Rot. Bonds4

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

2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978237) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118978237
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)8-1-3-9(4-2-8)22-11-7-28-6-10(11)14(25)13(16(22)27)15(26)21-5-12(23)24/h1-4,25H,5-7H2,(H,21,26)(H,23,24)
InChIKeyFXNHWVFHEPYDHZ-UHFFFAOYSA-N
XLogP1.41
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118978237) is 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is FXNHWVFHEPYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c18-17(19,20)8-1-3-9(4-2-8)22-11-7-28-6-10(11)14(25)13(16(22)27)15(26)21-5-12(23)24/h1-4,25H,5-7H2,(H,21,26)(H,23,24).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 398.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).