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

C25H21ClF3N5 — CID 175790159

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

1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175790159) has the molecular formula C25H21ClF3N5 and a molecular weight of 483.93 g/mol. Its IUPAC name is 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 175790159
• Molecular Formula: C25H21ClF3N5
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.14
• IUPAC Name: 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nnc(Cl)n3c3ccccc23)c1)C1CC1
• InChI: InChI=1S/C25H21ClF3N5/c1-25(2,16-7-8-16)10-9-15-11-17(27)13-18(12-15)33(14-21(28)29)22-19-5-3-4-6-20(19)34-23(26)31-32-24(34)30-22/h3-6,11-13,16,21H,7-8,14H2,1-2H3
• InChIKey: UPZSRCQVHCCJPD-UHFFFAOYSA-N
• XLogP: 6.26
• 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	483.93
LogP ≤ 5	6.26
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 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175790159) is 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

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

The canonical SMILES for 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nnc(Cl)n3c3ccccc23)c1)C1CC1.

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

The InChIKey is UPZSRCQVHCCJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5/c1-25(2,16-7-8-16)10-9-15-11-17(27)13-18(12-15)33(14-21(28)29)22-19-5-3-4-6-20(19)34-23(26)31-32-24(34)30-22/h3-6,11-13,16,21H,7-8,14H2,1-2H3.

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

1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 483.93 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175790159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).