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

C27H22F3N3O4 — CID 122452199

IUPACethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(-c4cccnc4)c3)C(F)(F)F)c12
InChIInChI=1S/C27H22F3N3O4/c1-4-37-25(35)21-16(2)32-23-22(21)19(15-33(3)24(23)34)10-11-26(36,27(28,29)30)20-9-5-7-17(13-20)18-8-6-12-31-14-18/h5-9,12-15,32,36H,4H2,1-3H3
InChIKeyJLJFEDVJFKDTHI-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.22
Rot. Bonds4

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

ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452199) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-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-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452199
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Nameethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(-c4cccnc4)c3)C(F)(F)F)c12
InChIInChI=1S/C27H22F3N3O4/c1-4-37-25(35)21-16(2)32-23-22(21)19(15-33(3)24(23)34)10-11-26(36,27(28,29)30)20-9-5-7-17(13-20)18-8-6-12-31-14-18/h5-9,12-15,32,36H,4H2,1-3H3
InChIKeyJLJFEDVJFKDTHI-UHFFFAOYSA-N
XLogP4.22
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-(3-pyridin-3-ylphenyl)but-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-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452199) is ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-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-(3-pyridin-3-ylphenyl)but-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-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(O)(c3cccc(-c4cccnc4)c3)C(F)(F)F)c12.
What is the InChIKey of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is JLJFEDVJFKDTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-4-37-25(35)21-16(2)32-23-22(21)19(15-33(3)24(23)34)10-11-26(36,27(28,29)30)20-9-5-7-17(13-20)18-8-6-12-31-14-18/h5-9,12-15,32,36H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 2,6-dimethyl-7-oxo-4-[4,4,4-trifluoro-3-hydroxy-3-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 509.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-pyridin-3-ylphenyl)but-1-ynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).