ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C22H20F2N2O4 — CID 122452234

About ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452234) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122452234
• Molecular Formula: C22H20F2N2O4
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.14
• IUPAC Name: ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)F)c12
• InChI: InChI=1S/C22H20F2N2O4/c1-4-30-20(28)16-13(2)25-18-17(16)14(12-26(3)19(18)27)10-11-22(29,21(23)24)15-8-6-5-7-9-15/h5-9,12,21,25,29H,4H2,1-3H3
• InChIKey: LMXFSWHZVZFFDS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452234) is ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)F)c12.

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

The InChIKey is LMXFSWHZVZFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-4-30-20(28)16-13(2)25-18-17(16)14(12-26(3)19(18)27)10-11-22(29,21(23)24)15-8-6-5-7-9-15/h5-9,12,21,25,29H,4H2,1-3H3.

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

ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).