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

C25H19F6N3O7S — CID 54747771

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

2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 54747771) has the molecular formula C25H19F6N3O7S and a molecular weight of 619.50 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747771
• Molecular Formula: C25H19F6N3O7S
• Molecular Weight: 619.50 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-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(-c4ccc(C(F)(F)F)cc4)nc3)c1=O)CSC2
• InChI: InChI=1S/C23H18F3N3O5S.C2HF3O2/c24-23(25,26)14-4-2-13(3-5-14)16-6-1-12(7-27-16)9-29-17-11-35-10-15(17)20(32)19(22(29)34)21(33)28-8-18(30)31;3-2(4,5)1(6)7/h1-7,32H,8-11H2,(H,28,33)(H,30,31);(H,6,7)
• InChIKey: XIUQKHRRLZPRRP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 158.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 54747771) is 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-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(-c4ccc(C(F)(F)F)cc4)nc3)c1=O)CSC2.

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

The InChIKey is XIUQKHRRLZPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S.C2HF3O2/c24-23(25,26)14-4-2-13(3-5-14)16-6-1-12(7-27-16)9-29-17-11-35-10-15(17)20(32)19(22(29)34)21(33)28-8-18(30)31;3-2(4,5)1(6)7/h1-7,32H,8-11H2,(H,28,33)(H,30,31);(H,6,7).

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

2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 619.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54747771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).