N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H21F6N5 — CID 156557807

About N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557807) has the molecular formula C24H21F6N5 and a molecular weight of 493.46 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156557807
• Molecular Formula: C24H21F6N5
• Molecular Weight: 493.46 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cccc(CCC4(C(F)(F)F)CC4)c3)c3cc(F)ccc3n12
• InChI: InChI=1S/C24H21F6N5/c1-14-32-33-22-31-21(18-12-16(25)5-6-19(18)35(14)22)34(13-20(26)27)17-4-2-3-15(11-17)7-8-23(9-10-23)24(28,29)30/h2-6,11-12,20H,7-10,13H2,1H3
• InChIKey: NJIMNSCSPKMELJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557807) is N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cccc(CCC4(C(F)(F)F)CC4)c3)c3cc(F)ccc3n12.

What is the InChIKey of N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is NJIMNSCSPKMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5/c1-14-32-33-22-31-21(18-12-16(25)5-6-19(18)35(14)22)34(13-20(26)27)17-4-2-3-15(11-17)7-8-23(9-10-23)24(28,29)30/h2-6,11-12,20H,7-10,13H2,1H3.

What are the key properties of N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 493.46 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).