2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

C20H19F3N4O2 — CID 177163621

IUPAC2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCCn1c(C(F)(F)F)cc2c(C#N)c(N)n(-c3c(C)ccc(OC)c3C)c2c1=O
InChIInChI=1S/C20H19F3N4O2/c1-5-26-15(20(21,22)23)8-12-13(9-24)18(25)27(17(12)19(26)28)16-10(2)6-7-14(29-4)11(16)3/h6-8H,5,25H2,1-4H3
InChIKeyWLCFZSDGSBCVMJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.91
Rot. Bonds3

About 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (PubChem CID 177163621) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
PubChem CID177163621
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCCn1c(C(F)(F)F)cc2c(C#N)c(N)n(-c3c(C)ccc(OC)c3C)c2c1=O
InChIInChI=1S/C20H19F3N4O2/c1-5-26-15(20(21,22)23)8-12-13(9-24)18(25)27(17(12)19(26)28)16-10(2)6-7-14(29-4)11(16)3/h6-8H,5,25H2,1-4H3
InChIKeyWLCFZSDGSBCVMJ-UHFFFAOYSA-N
XLogP3.91
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (CID 177163621) is 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is CCn1c(C(F)(F)F)cc2c(C#N)c(N)n(-c3c(C)ccc(OC)c3C)c2c1=O.
What is the InChIKey of 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The InChIKey is WLCFZSDGSBCVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-5-26-15(20(21,22)23)8-12-13(9-24)18(25)27(17(12)19(26)28)16-10(2)6-7-14(29-4)11(16)3/h6-8H,5,25H2,1-4H3.
What are the key properties of 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile has a molecular weight of 404.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethyl-1-(3-methoxy-2,6-dimethylphenyl)-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 177163621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).