[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C23H21F3N2O4 — CID 122452328

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O4/c1-13-17(21(30)32-12-15-7-5-6-8-16(15)23(24,25)26)18-14(9-10-22(2,3)31)11-28(4)20(29)19(18)27-13/h5-8,11,27,31H,12H2,1-4H3
InChIKeyRAJGCIKQGOENJW-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.67
Rot. Bonds3

About [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452328) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452328
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O4/c1-13-17(21(30)32-12-15-7-5-6-8-16(15)23(24,25)26)18-14(9-10-22(2,3)31)11-28(4)20(29)19(18)27-13/h5-8,11,27,31H,12H2,1-4H3
InChIKeyRAJGCIKQGOENJW-UHFFFAOYSA-N
XLogP3.67
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452328) is [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is RAJGCIKQGOENJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-13-17(21(30)32-12-15-7-5-6-8-16(15)23(24,25)26)18-14(9-10-22(2,3)31)11-28(4)20(29)19(18)27-13/h5-8,11,27,31H,12H2,1-4H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).