3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C24H16FN7O2 — CID 146307304

About 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307304) has the molecular formula C24H16FN7O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
• PubChem CID: 146307304
• Molecular Formula: C24H16FN7O2
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.13
• IUPAC Name: 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
• SMILES: Cc1ncoc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(Cc3c(F)cccc3C=O)nn12
• InChI: InChI=1S/C24H16FN7O2/c1-13-22(34-12-28-13)21-20(15-5-2-4-14(8-15)10-26)30-23(27)24-29-19(31-32(21)24)9-17-16(11-33)6-3-7-18(17)25/h2-8,11-12H,9H2,1H3,(H2,27,30)
• InChIKey: ZYUIIDGWRNVYIH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 135.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The IUPAC name of 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307304) is 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

What is the SMILES notation for 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The canonical SMILES for 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is Cc1ncoc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(Cc3c(F)cccc3C=O)nn12.

What is the InChIKey of 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The InChIKey is ZYUIIDGWRNVYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7O2/c1-13-22(34-12-28-13)21-20(15-5-2-4-14(8-15)10-26)30-23(27)24-29-19(31-32(21)24)9-17-16(11-33)6-3-7-18(17)25/h2-8,11-12H,9H2,1H3,(H2,27,30).

What are the key properties of 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 453.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).