N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H16F7N5 — CID 156536402

About N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536402) has the molecular formula C23H16F7N5 and a molecular weight of 495.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156536402
• Molecular Formula: C23H16F7N5
• Molecular Weight: 495.40 g/mol
• Exact Mass: 495.13
• IUPAC Name: N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC(C)(C#Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1)C(F)(F)F
• InChI: InChI=1S/C23H16F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-14(10-13)34(11-17(25)26)20-18-16(7-6-15(24)19(18)27)35-12-31-33-21(35)32-20/h3-7,10,12,17H,11H2,1-2H3
• InChIKey: YBKAIRHXUUGTNM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	5.90
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)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536402) is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1)C(F)(F)F.

What is the InChIKey of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is YBKAIRHXUUGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-14(10-13)34(11-17(25)26)20-18-16(7-6-15(24)19(18)27)35-12-31-33-21(35)32-20/h3-7,10,12,17H,11H2,1-2H3.

What are the key properties of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 495.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).