N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H16F5N5 — CID 156557319

About N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557319) has the molecular formula C23H16F5N5 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156557319
• Molecular Formula: C23H16F5N5
• Molecular Weight: 457.41 g/mol
• Exact Mass: 457.13
• IUPAC Name: N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Fc1cccc2c1c(N(CC(F)F)c1cccc(C#CC3(C(F)F)CC3)c1)nc1nncn12
• InChI: InChI=1S/C23H16F5N5/c24-16-5-2-6-17-19(16)20(30-22-31-29-13-33(17)22)32(12-18(25)26)15-4-1-3-14(11-15)7-8-23(9-10-23)21(27)28/h1-6,11,13,18,21H,9-10,12H2
• InChIKey: QBCBCSNXONWWSF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.41
LogP ≤ 5	5.22
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)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557319) is N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Fc1cccc2c1c(N(CC(F)F)c1cccc(C#CC3(C(F)F)CC3)c1)nc1nncn12.

What is the InChIKey of N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is QBCBCSNXONWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5/c24-16-5-2-6-17-19(16)20(30-22-31-29-13-33(17)22)32(12-18(25)26)15-4-1-3-14(11-15)7-8-23(9-10-23)21(27)28/h1-6,11,13,18,21H,9-10,12H2.

What are the key properties of N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 457.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).