N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H17F4N5 — CID 156537091

About N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537091) has the molecular formula C23H17F4N5 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156537091
• Molecular Formula: C23H17F4N5
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.14
• IUPAC Name: N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4CC4)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C23H17F4N5/c1-13-29-30-23-28-22(21-18(25)3-2-4-19(21)32(13)23)31(12-20(26)27)17-10-15(9-16(24)11-17)8-7-14-5-6-14/h2-4,9-11,14,20H,5-6,12H2,1H3
• InChIKey: JYBFVWFCSBEWDW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.42
LogP ≤ 5	5.03
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-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537091) is N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4CC4)c3)c3c(F)cccc3n12.

What is the InChIKey of N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is JYBFVWFCSBEWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5/c1-13-29-30-23-28-22(21-18(25)3-2-4-19(21)32(13)23)31(12-20(26)27)17-10-15(9-16(24)11-17)8-7-14-5-6-14/h2-4,9-11,14,20H,5-6,12H2,1H3.

What are the key properties of N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 439.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclopropylethynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).