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

C28H20F3N3O4 — CID 122452210

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

(2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452210) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122452210
• Molecular Formula: C28H20F3N3O4
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.14
• IUPAC Name: (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: Cc1[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c2c1C(=O)OCc1ccccc1C#N
• InChI: InChI=1S/C28H20F3N3O4/c1-17-22(26(36)38-16-20-9-7-6-8-18(20)14-32)23-19(15-34(2)25(35)24(23)33-17)12-13-27(37,28(29,30)31)21-10-4-3-5-11-21/h3-11,15,33,37H,16H2,1-2H3
• InChIKey: YDBOCBUCULCCIH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 108.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452210) is (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c2c1C(=O)OCc1ccccc1C#N.

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

The InChIKey is YDBOCBUCULCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c1-17-22(26(36)38-16-20-9-7-6-8-18(20)14-32)23-19(15-34(2)25(35)24(23)33-17)12-13-27(37,28(29,30)31)21-10-4-3-5-11-21/h3-11,15,33,37H,16H2,1-2H3.

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

(2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyanophenyl)methyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).