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

C22H17F3N4O5S — CID 54747792

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

2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747792) has the molecular formula C22H17F3N4O5S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54747792
• Molecular Formula: C22H17F3N4O5S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(-c4ccccc4C(F)(F)F)cn3)c1=O)CSC2
• InChI: InChI=1S/C22H17F3N4O5S/c23-22(24,25)14-4-2-1-3-12(14)15-6-26-11(5-27-15)8-29-16-10-35-9-13(16)19(32)18(21(29)34)20(33)28-7-17(30)31/h1-6,32H,7-10H2,(H,28,33)(H,30,31)
• InChIKey: WQRASXDGPNGRDD-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747792) is 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(-c4ccccc4C(F)(F)F)cn3)c1=O)CSC2.

What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is WQRASXDGPNGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5S/c23-22(24,25)14-4-2-1-3-12(14)15-6-26-11(5-27-15)8-29-16-10-35-9-13(16)19(32)18(21(29)34)20(33)28-7-17(30)31/h1-6,32H,7-10H2,(H,28,33)(H,30,31).

What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

2-[[4-hydroxy-2-oxo-1-[[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 506.46 g/mol, XLogP of 2.64, 6 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-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).