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

C23H18F3N3O4 — CID 122442932

IUPACethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(C#N)c3)C(F)(F)F)c12
InChIInChI=1S/C23H18F3N3O4/c1-4-33-21(31)17-13(2)28-19-18(17)15(12-29(3)20(19)30)8-9-22(32,23(24,25)26)16-7-5-6-14(10-16)11-27/h5-7,10,12,28,32H,4H2,1-3H3
InChIKeyNGVPCUHIQMLGQL-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.03
Rot. Bonds3

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

ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122442932) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122442932
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Nameethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(C#N)c3)C(F)(F)F)c12
InChIInChI=1S/C23H18F3N3O4/c1-4-33-21(31)17-13(2)28-19-18(17)15(12-29(3)20(19)30)8-9-22(32,23(24,25)26)16-7-5-6-14(10-16)11-27/h5-7,10,12,28,32H,4H2,1-3H3
InChIKeyNGVPCUHIQMLGQL-UHFFFAOYSA-N
XLogP3.03
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122442932) is ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(C#N)c3)C(F)(F)F)c12.
What is the InChIKey of ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is NGVPCUHIQMLGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-4-33-21(31)17-13(2)28-19-18(17)15(12-29(3)20(19)30)8-9-22(32,23(24,25)26)16-7-5-6-14(10-16)11-27/h5-7,10,12,28,32H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-cyanophenyl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122442932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).