[2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium

C32H32F3IN8O3 — CID 162619117

About [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium

[2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium (PubChem CID 162619117) has the molecular formula C32H32F3IN8O3 and a molecular weight of 760.56 g/mol. Its IUPAC name is [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium.

Molecular Properties

• Compound Name: [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium
• PubChem CID: 162619117
• Molecular Formula: C32H32F3IN8O3
• Molecular Weight: 760.56 g/mol
• Exact Mass: 760.16
• IUPAC Name: [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium
• SMILES: CC[C@H](NC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O)c1ncc(C[N+](C)(C)[I-]C)o1
• InChI: InChI=1S/C32H32F3IN8O3/c1-6-26(29-38-18-25(47-29)19-44(4,5)36-3)40-30(45)42-28(27-14-15-39-43(27)23-12-10-21(17-37)11-13-23)20(2)41(31(42)46)24-9-7-8-22(16-24)32(33,34)35/h7-16,18,26H,6,19H2,1-5H3,(H,40,45)/t26-/m0/s1
• InChIKey: LBKQKSGWZHLMBB-SANMLTNESA-N
• XLogP: 2.60
• TPSA: 123.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium?

The IUPAC name of [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium (CID 162619117) is [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium.

What is the SMILES notation for [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium?

The canonical SMILES for [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium is CC[C@H](NC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O)c1ncc(C[N+](C)(C)[I-]C)o1.

What is the InChIKey of [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium?

The InChIKey is LBKQKSGWZHLMBB-SANMLTNESA-N. The full InChI is InChI=1S/C32H32F3IN8O3/c1-6-26(29-38-18-25(47-29)19-44(4,5)36-3)40-30(45)42-28(27-14-15-39-43(27)23-12-10-21(17-37)11-13-23)20(2)41(31(42)46)24-9-7-8-22(16-24)32(33,34)35/h7-16,18,26H,6,19H2,1-5H3,(H,40,45)/t26-/m0/s1.

What are the key properties of [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium?

[2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium has a molecular weight of 760.56 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium is sourced from PubChem (CID 162619117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).