N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H21F4N5 — CID 156536718

About N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536718) has the molecular formula C25H21F4N5 and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156536718
• Molecular Formula: C25H21F4N5
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1)C1CC1
• InChI: InChI=1S/C25H21F4N5/c1-25(2,16-3-4-16)8-7-15-9-18(27)11-19(10-15)33(13-22(28)29)23-20-12-17(26)5-6-21(20)34-14-30-32-24(34)31-23/h5-6,9-12,14,16,22H,3-4,13H2,1-2H3
• InChIKey: DXEARUFXFOIQCX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	5.75
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-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536718) is N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1)C1CC1.

What is the InChIKey of N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is DXEARUFXFOIQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5/c1-25(2,16-3-4-16)8-7-15-9-18(27)11-19(10-15)33(13-22(28)29)23-20-12-17(26)5-6-21(20)34-14-30-32-24(34)31-23/h5-6,9-12,14,16,22H,3-4,13H2,1-2H3.

What are the key properties of N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 467.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).