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

C24H18F5N5 — CID 156536423

About 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)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536423) has the molecular formula C24H18F5N5 and a molecular weight of 471.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156536423
• Molecular Formula: C24H18F5N5
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.15
• IUPAC Name: 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
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)c(F)ccc3n12
• InChI: InChI=1S/C24H18F5N5/c1-13-31-32-23-30-22(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/h3-4,9-11,19H,7-8,12H2,1-2H3
• InChIKey: NSIJOYOZTWDCST-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	5.56
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-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 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 (CID 156536423) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is NSIJOYOZTWDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5/c1-13-31-32-23-30-22(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/h3-4,9-11,19H,7-8,12H2,1-2H3.

What are the key properties of 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)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 471.43 g/mol, XLogP of 5.56, 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-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).