2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

C26H22N8O3 — CID 5279838

IUPAC2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
SMILESCOc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12
InChIInChI=1S/C26H22N8O3/c1-37-20-13-33-23(19-12-31-21(28)14-30-19)24-22(20)17(11-32-24)25(35)26(36)34-8-5-15(6-9-34)16(10-27)18-4-2-3-7-29-18/h2-4,7,11-14,32H,5-6,8-9H2,1H3,(H2,28,31)
InChIKeyDRKWXDIOCGWLIG-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.79
Rot. Bonds5

About 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile (PubChem CID 5279838) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
PubChem CID5279838
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
SMILESCOc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12
InChIInChI=1S/C26H22N8O3/c1-37-20-13-33-23(19-12-31-21(28)14-30-19)24-22(20)17(11-32-24)25(35)26(36)34-8-5-15(6-9-34)16(10-27)18-4-2-3-7-29-18/h2-4,7,11-14,32H,5-6,8-9H2,1H3,(H2,28,31)
InChIKeyDRKWXDIOCGWLIG-UHFFFAOYSA-N
XLogP2.79
TPSA163.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile 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 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile (CID 5279838) is 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile is COc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12.
What is the InChIKey of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The InChIKey is DRKWXDIOCGWLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-37-20-13-33-23(19-12-31-21(28)14-30-19)24-22(20)17(11-32-24)25(35)26(36)34-8-5-15(6-9-34)16(10-27)18-4-2-3-7-29-18/h2-4,7,11-14,32H,5-6,8-9H2,1H3,(H2,28,31).
What are the key properties of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile has a molecular weight of 494.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 5279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).