8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C119H84Cl3F26N25O — CID 167683027

About 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 167683027) has the molecular formula C119H84Cl3F26N25O and a molecular weight of 2480.46 g/mol. Its IUPAC name is 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 167683027
• Molecular Formula: C119H84Cl3F26N25O
• Molecular Weight: 2480.46 g/mol
• Exact Mass: 2477.59
• IUPAC Name: 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC(F)(F)C1(C#Cc2cc(F)cc(N(CC(F)(F)F)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1.CC(F)(F)C1(C#Cc2cc(F)cc(N(CC(F)(F)F)c3nc4nncn4c4ccc(F)cc34)c2)CC1.CC(F)(F)C1(C#Cc2cccc(N(CC(F)(F)F)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1.CN(c1cc(F)cc(C#CC2(C)COC2)c1)c1nc2nncn2c2ccc(F)cc12.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(C)(F)F)CC4)c3)c3ccc(Cl)cc3n12
• InChI: InChI=1S/C25H18ClF6N5.C24H16ClF6N5.C24H17ClF5N5.C24H16F7N5.C22H17F2N5O/c1-14-34-35-22-33-21(19-4-3-16(26)11-20(19)37(14)22)36(13-25(30,31)32)18-10-15(9-17(27)12-18)5-6-24(7-8-24)23(2,28)29;1-22(27,28)23(6-7-23)5-4-14-8-16(26)11-17(9-14)35(12-24(29,30)31)20-18-3-2-15(25)10-19(18)36-13-32-34-21(36)33-20;1-22(26,27)23(9-10-23)8-7-15-3-2-4-17(11-15)34(13-24(28,29)30)20-18-6-5-16(25)12-19(18)35-14-31-33-21(35)32-20;1-22(27,28)23(6-7-23)5-4-14-8-16(26)10-17(9-14)35(12-24(29,30)31)20-18-11-15(25)2-3-19(18)36-13-32-34-21(36)33-20;1-22(11-30-12-22)6-5-14-7-16(24)9-17(8-14)28(2)20-18-10-15(23)3-4-19(18)29-13-25-27-21(29)26-20/h3-4,9-12H,7-8,13H2,1-2H3;2-3,8-11,13H,6-7,12H2,1H3;2-6,11-12,14H,9-10,13H2,1H3;2-3,8-11,13H,6-7,12H2,1H3;3-4,7-10,13H,11-12H2,1-2H3
• InChIKey: VUTIIQXFGDQEDX-UHFFFAOYSA-N
• XLogP: 29.60
• TPSA: 240.83 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2480.46
LogP ≤ 5	29.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 167683027) is 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(F)(F)C1(C#Cc2cc(F)cc(N(CC(F)(F)F)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1.CC(F)(F)C1(C#Cc2cc(F)cc(N(CC(F)(F)F)c3nc4nncn4c4ccc(F)cc34)c2)CC1.CC(F)(F)C1(C#Cc2cccc(N(CC(F)(F)F)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1.CN(c1cc(F)cc(C#CC2(C)COC2)c1)c1nc2nncn2c2ccc(F)cc12.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(C)(F)F)CC4)c3)c3ccc(Cl)cc3n12.

What is the InChIKey of 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is VUTIIQXFGDQEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF6N5.C24H16ClF6N5.C24H17ClF5N5.C24H16F7N5.C22H17F2N5O/c1-14-34-35-22-33-21(19-4-3-16(26)11-20(19)37(14)22)36(13-25(30,31)32)18-10-15(9-17(27)12-18)5-6-24(7-8-24)23(2,28)29;1-22(27,28)23(6-7-23)5-4-14-8-16(26)11-17(9-14)35(12-24(29,30)31)20-18-3-2-15(25)10-19(18)36-13-32-34-21(36)33-20;1-22(26,27)23(9-10-23)8-7-15-3-2-4-17(11-15)34(13-24(28,29)30)20-18-6-5-16(25)12-19(18)35-14-31-33-21(35)32-20;1-22(27,28)23(6-7-23)5-4-14-8-16(26)10-17(9-14)35(12-24(29,30)31)20-18-11-15(25)2-3-19(18)36-13-32-34-21(36)33-20;1-22(11-30-12-22)6-5-14-7-16(24)9-17(8-14)28(2)20-18-10-15(23)3-4-19(18)29-13-25-27-21(29)26-20/h3-4,9-12H,7-8,13H2,1-2H3;2-3,8-11,13H,6-7,12H2,1H3;2-6,11-12,14H,9-10,13H2,1H3;2-3,8-11,13H,6-7,12H2,1H3;3-4,7-10,13H,11-12H2,1-2H3.

What are the key properties of 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 2480.46 g/mol, XLogP of 29.60, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-7-fluoro-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 167683027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).