4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C23H25F3N6O2 — CID 164869455

About 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164869455) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164869455
• Molecular Formula: C23H25F3N6O2
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(C)Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25F3N6O2/c1-31(2)11-15-7-18(29-19(8-15)23(24,25)26)21(33)28-17-6-4-5-16(9-17)22(12-34-13-22)10-20-30-27-14-32(20)3/h4-9,14H,10-13H2,1-3H3,(H,28,33)
• InChIKey: UUYUXSKLYUOUAO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164869455) is 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(C)Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)c1.

What is the InChIKey of 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is UUYUXSKLYUOUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-31(2)11-15-7-18(29-19(8-15)23(24,25)26)21(33)28-17-6-4-5-16(9-17)22(12-34-13-22)10-20-30-27-14-32(20)3/h4-9,14H,10-13H2,1-3H3,(H,28,33).

What are the key properties of 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(dimethylamino)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164869455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).