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

C16H13F3N4O6 — CID 118981525

IUPAC2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2
InChIInChI=1S/C16H13F3N4O6/c17-16(18,19)7-1-20-10(21-2-7)4-23-9-6-29-5-8(9)13(26)12(15(23)28)14(27)22-3-11(24)25/h1-2,26H,3-6H2,(H,22,27)(H,24,25)
InChIKeyKFPNYIUHMRAXPA-UHFFFAOYSA-N
MW414.30 g/mol
LogP0.26
Rot. Bonds5

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

2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981525) has the molecular formula C16H13F3N4O6 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118981525
Molecular FormulaC16H13F3N4O6
Molecular Weight414.30 g/mol
Exact Mass414.08
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2
InChIInChI=1S/C16H13F3N4O6/c17-16(18,19)7-1-20-10(21-2-7)4-23-9-6-29-5-8(9)13(26)12(15(23)28)14(27)22-3-11(24)25/h1-2,26H,3-6H2,(H,22,27)(H,24,25)
InChIKeyKFPNYIUHMRAXPA-UHFFFAOYSA-N
XLogP0.26
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981525) is 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]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-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is KFPNYIUHMRAXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O6/c17-16(18,19)7-1-20-10(21-2-7)4-23-9-6-29-5-8(9)13(26)12(15(23)28)14(27)22-3-11(24)25/h1-2,26H,3-6H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 414.30 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).