N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide

C22H21F3N6O4S — CID 166078833

About N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide

N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide (PubChem CID 166078833) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide
• PubChem CID: 166078833
• Molecular Formula: C22H21F3N6O4S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide
• SMILES: CNS(=O)(=O)c1cc(C(F)(F)F)c2cn(-c3cccc(C4(Cc5nncn5C)COC4)c3)c(=O)n2c1
• InChI: InChI=1S/C22H21F3N6O4S/c1-26-36(33,34)16-7-17(22(23,24)25)18-10-30(20(32)31(18)9-16)15-5-3-4-14(6-15)21(11-35-12-21)8-19-28-27-13-29(19)2/h3-7,9-10,13,26H,8,11-12H2,1-2H3
• InChIKey: QMDIQGODRWPLSZ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide (CID 166078833) is N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide.

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

The canonical SMILES for N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide is CNS(=O)(=O)c1cc(C(F)(F)F)c2cn(-c3cccc(C4(Cc5nncn5C)COC4)c3)c(=O)n2c1.

What is the InChIKey of N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide?

The InChIKey is QMDIQGODRWPLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-26-36(33,34)16-7-17(22(23,24)25)18-10-30(20(32)31(18)9-16)15-5-3-4-14(6-15)21(11-35-12-21)8-19-28-27-13-29(19)2/h3-7,9-10,13,26H,8,11-12H2,1-2H3.

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

N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide has a molecular weight of 522.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide is sourced from PubChem (CID 166078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).