3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide

C24H25N5O2 — CID 161278740

IUPAC3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccc(Cc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)NCC
InChIInChI=1S/C24H25N5O2/c1-6-26-23(31)19(25-5)12-16-9-7-15(8-10-16)11-17-13-27-22-20(29-17)18(14-28-22)21(30)24(2,3)4/h7-10,12-14H,6,11H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyVEUDYYFDJGVXGN-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.17
Rot. Bonds6

About 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide

3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide (PubChem CID 161278740) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide
PubChem CID161278740
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccc(Cc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)NCC
InChIInChI=1S/C24H25N5O2/c1-6-26-23(31)19(25-5)12-16-9-7-15(8-10-16)11-17-13-27-22-20(29-17)18(14-28-22)21(30)24(2,3)4/h7-10,12-14H,6,11H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyVEUDYYFDJGVXGN-UHFFFAOYSA-N
XLogP4.17
TPSA92.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-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 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide?
The IUPAC name of 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide (CID 161278740) is 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide.
What is the SMILES notation for 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide?
The canonical SMILES for 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide is [C-]#[N+]C(=Cc1ccc(Cc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)NCC.
What is the InChIKey of 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide?
The InChIKey is VEUDYYFDJGVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-6-26-23(31)19(25-5)12-16-9-7-15(8-10-16)11-17-13-27-22-20(29-17)18(14-28-22)21(30)24(2,3)4/h7-10,12-14H,6,11H2,1-4H3,(H,26,31)(H,27,28).
What are the key properties of 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide?
3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]-N-ethyl-2-isocyanoprop-2-enamide is sourced from PubChem (CID 161278740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).