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

C23H18F3N3O4 — CID 122452272

IUPAC2-cyanoethyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c2c1C(=O)OCCC#N
InChIInChI=1S/C23H18F3N3O4/c1-14-17(21(31)33-12-6-11-27)18-15(13-29(2)20(30)19(18)28-14)9-10-22(32,23(24,25)26)16-7-4-3-5-8-16/h3-5,7-8,13,28,32H,6,12H2,1-2H3
InChIKeyLURFEQSTNVNWCA-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.05
Rot. Bonds4

About 2-cyanoethyl 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-cyanoethyl 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 122452272) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-cyanoethyl 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 Name2-cyanoethyl 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 CID122452272
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name2-cyanoethyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c2c1C(=O)OCCC#N
InChIInChI=1S/C23H18F3N3O4/c1-14-17(21(31)33-12-6-11-27)18-15(13-29(2)20(30)19(18)28-14)9-10-22(32,23(24,25)26)16-7-4-3-5-8-16/h3-5,7-8,13,28,32H,6,12H2,1-2H3
InChIKeyLURFEQSTNVNWCA-UHFFFAOYSA-N
XLogP3.05
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 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-cyanoethyl 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 122452272) is 2-cyanoethyl 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-cyanoethyl 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-cyanoethyl 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)OCCC#N.
What is the InChIKey of 2-cyanoethyl 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 LURFEQSTNVNWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-14-17(21(31)33-12-6-11-27)18-15(13-29(2)20(30)19(18)28-14)9-10-22(32,23(24,25)26)16-7-4-3-5-8-16/h3-5,7-8,13,28,32H,6,12H2,1-2H3.
What are the key properties of 2-cyanoethyl 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-cyanoethyl 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 457.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 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 122452272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).