4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile

C23H16F4N6 — CID 165380650

About 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile

4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile (PubChem CID 165380650) has the molecular formula C23H16F4N6 and a molecular weight of 452.42 g/mol. Its IUPAC name is 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile.

Molecular Properties

• Compound Name: 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile
• PubChem CID: 165380650
• Molecular Formula: C23H16F4N6
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.14
• IUPAC Name: 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile
• SMILES: CC(C)(C#N)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1
• InChI: InChI=1S/C23H16F4N6/c1-23(2,12-28)6-5-14-7-16(25)9-17(8-14)32(11-20(26)27)21-18-10-15(24)3-4-19(18)33-13-29-31-22(33)30-21/h3-4,7-10,13,20H,11H2,1-2H3
• InChIKey: SENRUNUEXXQYSV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 70.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile?

The IUPAC name of 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile (CID 165380650) is 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile.

What is the SMILES notation for 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile?

The canonical SMILES for 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile is CC(C)(C#N)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1.

What is the InChIKey of 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile?

The InChIKey is SENRUNUEXXQYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6/c1-23(2,12-28)6-5-14-7-16(25)9-17(8-14)32(11-20(26)27)21-18-10-15(24)3-4-19(18)33-13-29-31-22(33)30-21/h3-4,7-10,13,20H,11H2,1-2H3.

What are the key properties of 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile?

4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile has a molecular weight of 452.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile is sourced from PubChem (CID 165380650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).