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

C18H15F3N2O6 — CID 54746913

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C18H15F3N2O6/c19-18(20,21)10-3-1-9(2-4-10)6-23-12-8-29-7-11(12)15(26)14(17(23)28)16(27)22-5-13(24)25/h1-4,26H,5-8H2,(H,22,27)(H,24,25)
InChIKeyYAXLMMDYZWFFAQ-UHFFFAOYSA-N
MW412.32 g/mol
LogP1.47
Rot. Bonds5

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

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54746913) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54746913
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C18H15F3N2O6/c19-18(20,21)10-3-1-9(2-4-10)6-23-12-8-29-7-11(12)15(26)14(17(23)28)16(27)22-5-13(24)25/h1-4,26H,5-8H2,(H,22,27)(H,24,25)
InChIKeyYAXLMMDYZWFFAQ-UHFFFAOYSA-N
XLogP1.47
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(Cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747815
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747831
2-[[1-[(4-Chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 71133989
2-[[4-Hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978237
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978299
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonyl]amino]acetic acid
CID 118978308
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]acetic acid
CID 118978321
2-[[1-[(4-cyano-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978325
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978339
2-[[1-[(2,4-Difluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981498
2-[[4-Hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981536
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54746913) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methyl]-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]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is YAXLMMDYZWFFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6/c19-18(20,21)10-3-1-9(2-4-10)6-23-12-8-29-7-11(12)15(26)14(17(23)28)16(27)22-5-13(24)25/h1-4,26H,5-8H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 412.32 g/mol, XLogP of 1.47, 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-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54746913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).