N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H19F4N5 — CID 156557578

About N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557578) has the molecular formula C23H19F4N5 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156557578
• Molecular Formula: C23H19F4N5
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.16
• IUPAC Name: N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)CF)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C23H19F4N5/c1-14(12-24)9-10-16-5-3-6-17(11-16)31(13-20(26)27)22-21-18(25)7-4-8-19(21)32-15(2)29-30-23(32)28-22/h3-8,11,14,20H,12-13H2,1-2H3
• InChIKey: XXAPNVQYCZRCCO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557578) is N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)CF)c3)c3c(F)cccc3n12.

What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is XXAPNVQYCZRCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5/c1-14(12-24)9-10-16-5-3-6-17(11-16)31(13-20(26)27)22-21-18(25)7-4-8-19(21)32-15(2)29-30-23(32)28-22/h3-8,11,14,20H,12-13H2,1-2H3.

What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 441.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-6-fluoro-N-[3-(4-fluoro-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).