ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C26H26F3N3O5 — CID 122442862

About ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122442862) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122442862
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(N4CCOCC4)c3)C(F)(F)F)c12
• InChI: InChI=1S/C26H26F3N3O5/c1-4-37-24(34)20-16(2)30-22-21(20)17(15-31(3)23(22)33)8-9-25(35,26(27,28)29)18-6-5-7-19(14-18)32-10-12-36-13-11-32/h5-7,14-15,30,35H,4,10-13H2,1-3H3
• InChIKey: JQZQBNAEKNAOEK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122442862) is ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(N4CCOCC4)c3)C(F)(F)F)c12.

What is the InChIKey of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The InChIKey is JQZQBNAEKNAOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-4-37-24(34)20-16(2)30-22-21(20)17(15-31(3)23(22)33)8-9-25(35,26(27,28)29)18-6-5-7-19(14-18)32-10-12-36-13-11-32/h5-7,14-15,30,35H,4,10-13H2,1-3H3.

What are the key properties of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 517.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-morpholin-4-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122442862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).