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

C22H19F3N2O4 — CID 122442869

IUPACethyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c12
InChIInChI=1S/C22H19F3N2O4/c1-4-31-20(29)16-13(2)26-18-17(16)14(12-27(3)19(18)28)10-11-21(30,22(23,24)25)15-8-6-5-7-9-15/h5-9,12,26,30H,4H2,1-3H3
InChIKeyNFNLYRHIYRUYNX-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.15
Rot. Bonds3

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

ethyl 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 122442869) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID122442869
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Nameethyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c12
InChIInChI=1S/C22H19F3N2O4/c1-4-31-20(29)16-13(2)26-18-17(16)14(12-27(3)19(18)28)10-11-21(30,22(23,24)25)15-8-6-5-7-9-15/h5-9,12,26,30H,4H2,1-3H3
InChIKeyNFNLYRHIYRUYNX-UHFFFAOYSA-N
XLogP3.15
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.15
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 ethyl 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 ethyl 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 122442869) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c12.
What is the InChIKey of ethyl 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 NFNLYRHIYRUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-4-31-20(29)16-13(2)26-18-17(16)14(12-27(3)19(18)28)10-11-21(30,22(23,24)25)15-8-6-5-7-9-15/h5-9,12,26,30H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-7-oxo-4-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 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 432.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 122442869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).