5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

C73H63F5N16 — CID 167545403

About 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 167545403) has the molecular formula C73H63F5N16 and a molecular weight of 1259.41 g/mol. Its IUPAC name is 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 167545403
• Molecular Formula: C73H63F5N16
• Molecular Weight: 1259.41 g/mol
• Exact Mass: 1258.53
• IUPAC Name: 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: CC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2c(F)cccc12.CC(F)(F)C1(C#Cc2cccc3c2CCCN3c2nc3nnc(N)n3c3cccc(F)c23)CC1.Cc1nnc2nc(N3CCCc4c(C#CC5CC5)cccc43)c3cc(F)ccc3n12
• InChI: InChI=1S/C25H21F3N6.C24H20FN5.C24H22FN5/c1-24(27,28)25(12-13-25)11-10-15-5-2-8-18-16(15)6-4-14-33(18)21-20-17(26)7-3-9-19(20)34-22(29)31-32-23(34)30-21;1-15-27-28-24-26-23(20-14-18(25)11-12-22(20)30(15)24)29-13-3-5-19-17(4-2-6-21(19)29)10-9-16-7-8-16;1-24(2,3)13-12-16-7-4-11-20-17(16)9-6-14-29(20)22-18-8-5-10-19(25)21(18)30-15-26-28-23(30)27-22/h2-3,5,7-9H,4,6,12-14H2,1H3,(H2,29,31);2,4,6,11-12,14,16H,3,5,7-8,13H2,1H3;4-5,7-8,10-11,15H,6,9,14H2,1-3H3
• InChIKey: BSLPUELLYHGSGJ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 164.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.41
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 167545403) is 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is CC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2c(F)cccc12.CC(F)(F)C1(C#Cc2cccc3c2CCCN3c2nc3nnc(N)n3c3cccc(F)c23)CC1.Cc1nnc2nc(N3CCCc4c(C#CC5CC5)cccc43)c3cc(F)ccc3n12.

What is the InChIKey of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is BSLPUELLYHGSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6.C24H20FN5.C24H22FN5/c1-24(27,28)25(12-13-25)11-10-15-5-2-8-18-16(15)6-4-14-33(18)21-20-17(26)7-3-9-19(20)34-22(29)31-32-23(34)30-21;1-15-27-28-24-26-23(20-14-18(25)11-12-22(20)30(15)24)29-13-3-5-19-17(4-2-6-21(19)29)10-9-16-7-8-16;1-24(2,3)13-12-16-7-4-11-20-17(16)9-6-14-29(20)22-18-8-5-10-19(25)21(18)30-15-26-28-23(30)27-22/h2-3,5,7-9H,4,6,12-14H2,1H3,(H2,29,31);2,4,6,11-12,14,16H,3,5,7-8,13H2,1H3;4-5,7-8,10-11,15H,6,9,14H2,1-3H3.

What are the key properties of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?

5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 1259.41 g/mol, XLogP of 14.34, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-1-amine;5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 167545403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).