(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide

C23H23N5O3 — CID 71014292

IUPAC(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(Oc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/C23H23N5O3/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)31-16-8-6-7-14(10-16)9-15(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b15-9+
InChIKeyNZQWDBBFBAQVEQ-OQLLNIDSSA-N
MW417.47 g/mol
LogP3.97
Rot. Bonds5

About (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 71014292) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide
PubChem CID71014292
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(Oc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/C23H23N5O3/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)31-16-8-6-7-14(10-16)9-15(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b15-9+
InChIKeyNZQWDBBFBAQVEQ-OQLLNIDSSA-N
XLogP3.97
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide (CID 71014292) is (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1cccc(Oc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is NZQWDBBFBAQVEQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)31-16-8-6-7-14(10-16)9-15(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b15-9+.
What are the key properties of (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 71014292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).