N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C73H56F17N15 — CID 167543225

About N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 167543225) has the molecular formula C73H56F17N15 and a molecular weight of 1466.32 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 167543225
• Molecular Formula: C73H56F17N15
• Molecular Weight: 1466.32 g/mol
• Exact Mass: 1465.46
• IUPAC Name: N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C)c3)c3c(F)c(F)ccc3n12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C(C)(F)F)CC4)c3)c3c(F)c(F)ccc3n12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)c(F)ccc3n12
• InChI: InChI=1S/C25H18F7N5.C24H18F5N5.C24H20F5N5/c1-13-34-35-23-33-22(20-18(37(13)23)4-3-17(27)21(20)30)36(12-19(28)29)16-10-14(9-15(26)11-16)5-6-25(7-8-25)24(2,31)32;1-13-31-32-23-30-22(20-18(34(13)23)4-3-17(26)21(20)29)33(12-19(27)28)16-10-14(9-15(25)11-16)5-6-24(2)7-8-24;1-13-31-32-23-30-22(20-18(34(13)23)6-5-17(26)21(20)29)33(12-19(27)28)16-10-14(9-15(25)11-16)7-8-24(2,3)4/h3-4,9-11,19H,7-8,12H2,1-2H3;3-4,9-11,19H,7-8,12H2,1-2H3;5-6,9-11,19H,12H2,1-4H3
• InChIKey: BLRLBZVEPJOMTK-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 138.96 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.32
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 167543225) is N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C)c3)c3c(F)c(F)ccc3n12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C(C)(F)F)CC4)c3)c3c(F)c(F)ccc3n12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)c(F)ccc3n12.

What is the InChIKey of N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is BLRLBZVEPJOMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F7N5.C24H18F5N5.C24H20F5N5/c1-13-34-35-23-33-22(20-18(37(13)23)4-3-17(27)21(20)30)36(12-19(28)29)16-10-14(9-15(26)11-16)5-6-25(7-8-25)24(2,31)32;1-13-31-32-23-30-22(20-18(34(13)23)4-3-17(26)21(20)29)33(12-19(27)28)16-10-14(9-15(25)11-16)5-6-24(2)7-8-24;1-13-31-32-23-30-22(20-18(34(13)23)6-5-17(26)21(20)29)33(12-19(27)28)16-10-14(9-15(25)11-16)7-8-24(2,3)4/h3-4,9-11,19H,7-8,12H2,1-2H3;3-4,9-11,19H,7-8,12H2,1-2H3;5-6,9-11,19H,12H2,1-4H3.

What are the key properties of N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 1466.32 g/mol, XLogP of 17.56, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 167543225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).