N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H20F7N5 — CID 156557472

About N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557472) has the molecular formula C23H20F7N5 and a molecular weight of 499.43 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156557472
• Molecular Formula: C23H20F7N5
• Molecular Weight: 499.43 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC(C)(CCc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1F)C(F)(F)F
• InChI: InChI=1S/C23H20F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-17(19(13)27)34(11-18(25)26)20-15-10-14(24)6-7-16(15)35-12-31-33-21(35)32-20/h3-7,10,12,18H,8-9,11H2,1-2H3
• InChIKey: MXHQVHPOLCLWHT-UHFFFAOYSA-N
• XLogP: 6.48
• 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	499.43
LogP ≤ 5	6.48
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-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557472) is N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

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

The canonical SMILES for N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(CCc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1F)C(F)(F)F.

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

The InChIKey is MXHQVHPOLCLWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-17(19(13)27)34(11-18(25)26)20-15-10-14(24)6-7-16(15)35-12-31-33-21(35)32-20/h3-7,10,12,18H,8-9,11H2,1-2H3.

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

N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 499.43 g/mol, XLogP of 6.48, 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-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).