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

C25H22F3N3O4 — CID 122452370

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

(1-cyano-2-methylpropan-2-yl) 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 122452370) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 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: (1-cyano-2-methylpropan-2-yl) 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: 122452370
• Molecular Formula: C25H22F3N3O4
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.16
• IUPAC Name: (1-cyano-2-methylpropan-2-yl) 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)OC(C)(C)CC#N
• InChI: InChI=1S/C25H22F3N3O4/c1-15-18(22(33)35-23(2,3)12-13-29)19-16(14-31(4)21(32)20(19)30-15)10-11-24(34,25(26,27)28)17-8-6-5-7-9-17/h5-9,14,30,34H,12H2,1-4H3
• InChIKey: BVEFDGSBGSIHPR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 108.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	3.83
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 (1-cyano-2-methylpropan-2-yl) 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 (1-cyano-2-methylpropan-2-yl) 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 122452370) is (1-cyano-2-methylpropan-2-yl) 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 (1-cyano-2-methylpropan-2-yl) 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 (1-cyano-2-methylpropan-2-yl) 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)OC(C)(C)CC#N.

What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 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 BVEFDGSBGSIHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-15-18(22(33)35-23(2,3)12-13-29)19-16(14-31(4)21(32)20(19)30-15)10-11-24(34,25(26,27)28)17-8-6-5-7-9-17/h5-9,14,30,34H,12H2,1-4H3.

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

(1-cyano-2-methylpropan-2-yl) 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 485.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyano-2-methylpropan-2-yl) 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 122452370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).