(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide

C23H23N5O2 — CID 71014203

IUPAC(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)15-8-6-14(7-9-15)10-16(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b16-10+
InChIKeyNWUZJMLZBILNQW-MHWRWJLKSA-N
MW401.47 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 71014203) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide
PubChem CID71014203
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)15-8-6-14(7-9-15)10-16(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b16-10+
InChIKeyNWUZJMLZBILNQW-MHWRWJLKSA-N
XLogP3.85
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide (CID 71014203) is (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is NWUZJMLZBILNQW-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2,3)20(29)17-12-25-21-19(17)27-18(13-26-21)15-8-6-14(7-9-15)10-16(11-24)22(30)28(4)5/h6-10,12-13H,1-5H3,(H,25,26)/b16-10+.
What are the key properties of (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 71014203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).