2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium

C31H34F3N8O3+ — CID 140815996

About 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium

2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium (PubChem CID 140815996) has the molecular formula C31H34F3N8O3+ and a molecular weight of 623.66 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium
• PubChem CID: 140815996
• Molecular Formula: C31H34F3N8O3+
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.27
• IUPAC Name: 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](C)C(=O)N(C)CC[N+](C)(C)C)cc1
• InChI: InChI=1S/C31H33F3N8O3/c1-20(28(43)38(4)17-18-42(5,6)7)37-29(44)40-27(26-15-16-36-41(26)24-13-11-23(35-3)12-14-24)21(2)39(30(40)45)25-10-8-9-22(19-25)31(32,33)34/h8-16,19-20H,17-18H2,1-2,4-7H3/p+1/t20-/m0/s1
• InChIKey: CGDXBZQKOUILFX-FQEVSTJZSA-O
• XLogP: 4.48
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium (CID 140815996) is 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](C)C(=O)N(C)CC[N+](C)(C)C)cc1.

What is the InChIKey of 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium?

The InChIKey is CGDXBZQKOUILFX-FQEVSTJZSA-O. The full InChI is InChI=1S/C31H33F3N8O3/c1-20(28(43)38(4)17-18-42(5,6)7)37-29(44)40-27(26-15-16-36-41(26)24-13-11-23(35-3)12-14-24)21(2)39(30(40)45)25-10-8-9-22(19-25)31(32,33)34/h8-16,19-20H,17-18H2,1-2,4-7H3/p+1/t20-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium?

2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium has a molecular weight of 623.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 140815996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).