2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C18H16F3N3O5 — CID 54747810

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[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)CNC2
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)10-3-1-9(2-4-10)8-24-12-6-22-5-11(12)15(27)14(17(24)29)16(28)23-7-13(25)26/h1-4,22,27H,5-8H2,(H,23,28)(H,25,26)
InChIKeyFHRUDQADZIWKEO-UHFFFAOYSA-N
MW411.34 g/mol
LogP1.04
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747810) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747810
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[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)CNC2
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)10-3-1-9(2-4-10)8-24-12-6-22-5-11(12)15(27)14(17(24)29)16(28)23-7-13(25)26/h1-4,22,27H,5-8H2,(H,23,28)(H,25,26)
InChIKeyFHRUDQADZIWKEO-UHFFFAOYSA-N
XLogP1.04
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-Benzyl-5-(benzylcarbamoyl)-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238046
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54746913
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-[[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-[[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-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981731
2-[(1-Benzyl-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]acetic acid
CID 54749083
2-[[4-Hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747810) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[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]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[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)CNC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is FHRUDQADZIWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c19-18(20,21)10-3-1-9(2-4-10)8-24-12-6-22-5-11(12)15(27)14(17(24)29)16(28)23-7-13(25)26/h1-4,22,27H,5-8H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 411.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 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]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).