2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C17H18F3N3O6 — CID 118177123

About 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177123) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177123
• Molecular Formula: C17H18F3N3O6
• Molecular Weight: 417.34 g/mol
• Exact Mass: 417.11
• IUPAC Name: 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: Cc1cc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cnc1OCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O6/c1-9-4-10(5-22-15(9)29-8-17(18,19)20)7-23-3-2-11(24)13(16(23)28)14(27)21-6-12(25)26/h4-5,24H,2-3,6-8H2,1H3,(H,21,27)(H,25,26)
• InChIKey: XLEYVAVPRLDBBJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177123) is 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1cc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cnc1OCC(F)(F)F.

What is the InChIKey of 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is XLEYVAVPRLDBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O6/c1-9-4-10(5-22-15(9)29-8-17(18,19)20)7-23-3-2-11(24)13(16(23)28)14(27)21-6-12(25)26/h4-5,24H,2-3,6-8H2,1H3,(H,21,27)(H,25,26).

What are the key properties of 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 417.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-1-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).