4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide

C22H19BrF3N9O3S — CID 171521889

About 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide

4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 171521889) has the molecular formula C22H19BrF3N9O3S and a molecular weight of 626.42 g/mol. Its IUPAC name is 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide
• PubChem CID: 171521889
• Molecular Formula: C22H19BrF3N9O3S
• Molecular Weight: 626.42 g/mol
• Exact Mass: 625.05
• IUPAC Name: 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide
• SMILES: COc1ccc(Cn2nc(C(F)(F)F)nc2-c2nc3ncc(Br)cn3c2-c2cn(S(=O)(=O)N(C)C)cn2)cc1
• InChI: InChI=1S/C22H19BrF3N9O3S/c1-32(2)39(36,37)33-11-16(28-12-33)18-17(29-21-27-8-14(23)10-34(18)21)19-30-20(22(24,25)26)31-35(19)9-13-4-6-15(38-3)7-5-13/h4-8,10-12H,9H2,1-3H3
• InChIKey: KYXMIQLCHHSQAY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 125.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide?

The IUPAC name of 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide (CID 171521889) is 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide.

What is the SMILES notation for 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide?

The canonical SMILES for 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide is COc1ccc(Cn2nc(C(F)(F)F)nc2-c2nc3ncc(Br)cn3c2-c2cn(S(=O)(=O)N(C)C)cn2)cc1.

What is the InChIKey of 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide?

The InChIKey is KYXMIQLCHHSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N9O3S/c1-32(2)39(36,37)33-11-16(28-12-33)18-17(29-21-27-8-14(23)10-34(18)21)19-30-20(22(24,25)26)31-35(19)9-13-4-6-15(38-3)7-5-13/h4-8,10-12H,9H2,1-3H3.

What are the key properties of 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide?

4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 626.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 171521889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).