5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H19F3N8 — CID 66979303

About 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979303) has the molecular formula C22H19F3N8 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

• Compound Name: 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
• PubChem CID: 66979303
• Molecular Formula: C22H19F3N8
• Molecular Weight: 452.44 g/mol
• Exact Mass: 452.17
• IUPAC Name: 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
• SMILES: CCC1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C1CC(F)(F)C1
• InChI: InChI=1S/C22H19F3N8/c1-2-16-20-30-28-12-32(20)17-11-27-21(29-19(17)33(16)15-9-22(24,25)10-15)31-7-6-26-18(31)13-4-3-5-14(23)8-13/h3-8,11-12,15-16H,2,9-10H2,1H3
• InChIKey: MDVFOHGKYVPAFD-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.44
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?

The IUPAC name of 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979303) is 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.

What is the SMILES notation for 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?

The canonical SMILES for 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is CCC1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C1CC(F)(F)C1.

What is the InChIKey of 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?

The InChIKey is MDVFOHGKYVPAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8/c1-2-16-20-30-28-12-32(20)17-11-27-21(29-19(17)33(16)15-9-22(24,25)10-15)31-7-6-26-18(31)13-4-3-5-14(23)8-13/h3-8,11-12,15-16H,2,9-10H2,1H3.

What are the key properties of 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?

5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 452.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).