6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C21H17BrF3N5O2 — CID 166080249

About 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166080249) has the molecular formula C21H17BrF3N5O2 and a molecular weight of 508.30 g/mol. Its IUPAC name is 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 166080249
• Molecular Formula: C21H17BrF3N5O2
• Molecular Weight: 508.30 g/mol
• Exact Mass: 507.05
• IUPAC Name: 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(Br)cn4c3=O)c2)COC1
• InChI: InChI=1S/C21H17BrF3N5O2/c1-28-12-26-27-18(28)7-20(10-32-11-20)13-3-2-4-15(5-13)29-9-17-16(21(23,24)25)6-14(22)8-30(17)19(29)31/h2-6,8-9,12H,7,10-11H2,1H3
• InChIKey: GTLLDFVSJJDVFG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.30
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166080249) is 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(Br)cn4c3=O)c2)COC1.

What is the InChIKey of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is GTLLDFVSJJDVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N5O2/c1-28-12-26-27-18(28)7-20(10-32-11-20)13-3-2-4-15(5-13)29-9-17-16(21(23,24)25)6-14(22)8-30(17)19(29)31/h2-6,8-9,12H,7,10-11H2,1H3.

What are the key properties of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 508.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166080249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).