2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C23H22F3N3O6 — CID 54746912

About 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54746912) has the molecular formula C23H22F3N3O6 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54746912
• Molecular Formula: C23H22F3N3O6
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.15
• IUPAC Name: 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: C=CCCC(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1
• InChI: InChI=1S/C23H22F3N3O6/c1-2-3-4-17(30)28-11-15-16(12-28)29(10-13-5-7-14(8-6-13)23(24,25)26)22(35)19(20(15)33)21(34)27-9-18(31)32/h2,5-8,33H,1,3-4,9-12H2,(H,27,34)(H,31,32)
• InChIKey: ODADRJRDDGFUNL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54746912) is 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is C=CCCC(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1.

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

The InChIKey is ODADRJRDDGFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6/c1-2-3-4-17(30)28-11-15-16(12-28)29(10-13-5-7-14(8-6-13)23(24,25)26)22(35)19(20(15)33)21(34)27-9-18(31)32/h2,5-8,33H,1,3-4,9-12H2,(H,27,34)(H,31,32).

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

2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 493.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-2-oxo-6-pent-4-enoyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54746912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).