2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C24H18F5N3O7S — CID 54747784

About 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 54747784) has the molecular formula C24H18F5N3O7S and a molecular weight of 587.48 g/mol. Its IUPAC name is 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747784
• Molecular Formula: C24H18F5N3O7S
• Molecular Weight: 587.48 g/mol
• Exact Mass: 587.08
• IUPAC Name: 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cc(F)ccc4F)nc3)c1=O)CSC2
• InChI: InChI=1S/C22H17F2N3O5S.C2HF3O2/c23-12-2-3-15(24)13(5-12)16-4-1-11(6-25-16)8-27-17-10-33-9-14(17)20(30)19(22(27)32)21(31)26-7-18(28)29;3-2(4,5)1(6)7/h1-6,30H,7-10H2,(H,26,31)(H,28,29);(H,6,7)
• InChIKey: AIBCUEGBTQHGCP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 158.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 54747784) is 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cc(F)ccc4F)nc3)c1=O)CSC2.

What is the InChIKey of 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AIBCUEGBTQHGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O5S.C2HF3O2/c23-12-2-3-15(24)13(5-12)16-4-1-11(6-25-16)8-27-17-10-33-9-14(17)20(30)19(22(27)32)21(31)26-7-18(28)29;3-2(4,5)1(6)7/h1-6,30H,7-10H2,(H,26,31)(H,28,29);(H,6,7).

What are the key properties of 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 587.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[6-(2,5-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54747784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).