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

C15H12F3N3O6S — CID 118981554

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc(C(F)(F)F)cs3)c1=O)COC2
InChIInChI=1S/C15H12F3N3O6S/c16-15(17,18)8-5-28-9(20-8)2-21-7-4-27-3-6(7)12(24)11(14(21)26)13(25)19-1-10(22)23/h5,24H,1-4H2,(H,19,25)(H,22,23)
InChIKeyYSXVOIJEAUPIBJ-UHFFFAOYSA-N
MW419.34 g/mol
LogP0.92
Rot. Bonds5

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

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981554) has the molecular formula C15H12F3N3O6S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118981554
Molecular FormulaC15H12F3N3O6S
Molecular Weight419.34 g/mol
Exact Mass419.04
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc(C(F)(F)F)cs3)c1=O)COC2
InChIInChI=1S/C15H12F3N3O6S/c16-15(17,18)8-5-28-9(20-8)2-21-7-4-27-3-6(7)12(24)11(14(21)26)13(25)19-1-10(22)23/h5,24H,1-4H2,(H,19,25)(H,22,23)
InChIKeyYSXVOIJEAUPIBJ-UHFFFAOYSA-N
XLogP0.92
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 68785370
2-[[4-hydroxy-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 121246113
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747832
2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978318
2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978344
2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978361
2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 54721178
2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747856
tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate
CID 130337746
2-[[1-(2-cyclopropylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685224
2-[[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747846

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981554) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-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-[[4-(trifluoromethyl)-1,3-thiazol-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-[[4-(trifluoromethyl)-1,3-thiazol-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(Cc3nc(C(F)(F)F)cs3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is YSXVOIJEAUPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O6S/c16-15(17,18)8-5-28-9(20-8)2-21-7-4-27-3-6(7)12(24)11(14(21)26)13(25)19-1-10(22)23/h5,24H,1-4H2,(H,19,25)(H,22,23).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 419.34 g/mol, XLogP of 0.92, 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).