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

C115H96F15N25 — CID 167592073

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

N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 167592073) has the molecular formula C115H96F15N25 and a molecular weight of 2113.18 g/mol. Its IUPAC name is N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 167592073
• Molecular Formula: C115H96F15N25
• Molecular Weight: 2113.18 g/mol
• Exact Mass: 2111.80
• IUPAC Name: N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CCN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)cc12.CCN(c1cc(F)cc(C#CC2(C(C)(F)F)CC2)c1)c1nc2nncn2c2ccc(F)cc12.CN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)cc12.CN(c1cc(F)cc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)c(F)c12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C24H19F4N5.C24H21F4N5.C23H21F2N5.C22H16F3N5.C22H19F2N5/c1-3-32(21-19-13-16(25)4-5-20(19)33-14-29-31-22(33)30-21)18-11-15(10-17(26)12-18)6-7-24(8-9-24)23(2,27)28;1-14-30-31-23-29-22(21-18(26)6-5-7-19(21)33(14)23)32(13-20(27)28)17-11-15(10-16(25)12-17)8-9-24(2,3)4;1-5-29(18-11-15(10-17(25)12-18)8-9-23(2,3)4)21-19-13-16(24)6-7-20(19)30-14-26-28-22(30)27-21;1-22(7-8-22)6-5-13-9-14(23)11-15(10-13)29(2)20-18-17(4-3-16(24)19(18)25)30-12-26-28-21(30)27-20;1-22(2,3)8-7-14-9-16(24)11-17(10-14)28(4)20-18-12-15(23)5-6-19(18)29-13-25-27-21(29)26-20/h4-5,10-14H,3,8-9H2,1-2H3;5-7,10-12,20H,13H2,1-4H3;6-7,10-14H,5H2,1-4H3;3-4,9-12H,7-8H2,1-2H3;5-6,9-13H,1-4H3
• InChIKey: IOHFMVUAUSDMEH-UHFFFAOYSA-N
• XLogP: 25.61
• TPSA: 231.60 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.18
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 167592073) is N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

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

The canonical SMILES for N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)cc12.CCN(c1cc(F)cc(C#CC2(C(C)(F)F)CC2)c1)c1nc2nncn2c2ccc(F)cc12.CN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)cc12.CN(c1cc(F)cc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)c(F)c12.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C)c3)c3c(F)cccc3n12.

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

The InChIKey is IOHFMVUAUSDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5.C24H21F4N5.C23H21F2N5.C22H16F3N5.C22H19F2N5/c1-3-32(21-19-13-16(25)4-5-20(19)33-14-29-31-22(33)30-21)18-11-15(10-17(26)12-18)6-7-24(8-9-24)23(2,27)28;1-14-30-31-23-29-22(21-18(26)6-5-7-19(21)33(14)23)32(13-20(27)28)17-11-15(10-16(25)12-17)8-9-24(2,3)4;1-5-29(18-11-15(10-17(25)12-18)8-9-23(2,3)4)21-19-13-16(24)6-7-20(19)30-14-26-28-22(30)27-21;1-22(7-8-22)6-5-13-9-14(23)11-15(10-13)29(2)20-18-17(4-3-16(24)19(18)25)30-12-26-28-21(30)27-20;1-22(2,3)8-7-14-9-16(24)11-17(10-14)28(4)20-18-12-15(23)5-6-19(18)29-13-25-27-21(29)26-20/h4-5,10-14H,3,8-9H2,1-2H3;5-7,10-12,20H,13H2,1-4H3;6-7,10-14H,5H2,1-4H3;3-4,9-12H,7-8H2,1-2H3;5-6,9-13H,1-4H3.

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

N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 2113.18 g/mol, XLogP of 25.61, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 167592073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).