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

C20H17F6N3O7 — CID 54747809

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (PubChem CID 54747809) has the molecular formula C20H17F6N3O7 and a molecular weight of 525.36 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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747809
• Molecular Formula: C20H17F6N3O7
• Molecular Weight: 525.36 g/mol
• Exact Mass: 525.10
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CNC2
• InChI: InChI=1S/C18H16F3N3O5.C2HF3O2/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;3-2(4,5)1(6)7/h1-4,22,27H,5-8H2,(H,23,28)(H,25,26);(H,6,7)
• InChIKey: YJRODTXHJPQMFW-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 157.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 54747809) 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?

The InChIKey is YJRODTXHJPQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5.C2HF3O2/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;3-2(4,5)1(6)7/h1-4,22,27H,5-8H2,(H,23,28)(H,25,26);(H,6,7).

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid has a molecular weight of 525.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 5 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54747809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).