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

C17H13F3N2O6 — CID 118981731

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

2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981731) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 118981731
• Molecular Formula: C17H13F3N2O6
• Molecular Weight: 398.29 g/mol
• Exact Mass: 398.07
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)COC2
• InChI: InChI=1S/C17H13F3N2O6/c18-9-2-11(20)10(19)1-7(9)4-22-12-6-28-5-8(12)15(25)14(17(22)27)16(26)21-3-13(23)24/h1-2,25H,3-6H2,(H,21,26)(H,23,24)
• InChIKey: LGUYPCRXJIHSNZ-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.29
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981731) is 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)COC2.

What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is LGUYPCRXJIHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c18-9-2-11(20)10(19)1-7(9)4-22-12-6-28-5-8(12)15(25)14(17(22)27)16(26)21-3-13(23)24/h1-2,25H,3-6H2,(H,21,26)(H,23,24).

What are the key properties of 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 398.29 g/mol, XLogP of 0.86, 5 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-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).