2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium

C29H33ClF2N7O3+ — CID 166463827

About 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium

2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium (PubChem CID 166463827) has the molecular formula C29H33ClF2N7O3+ and a molecular weight of 601.08 g/mol. Its IUPAC name is 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium
• PubChem CID: 166463827
• Molecular Formula: C29H33ClF2N7O3+
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NC2CC(NCC[N+](C)(C)C)C2)c(Cl)c1
• InChI: InChI=1S/C29H32ClF2N7O3/c1-38-23(21-7-8-24(42-12-9-33)26(32)25(21)31)16-35-27(38)29(41)36-17-5-6-20(22(30)15-17)28(40)37-19-13-18(14-19)34-10-11-39(2,3)4/h5-8,15-16,18-19,34H,10-14H2,1-4H3,(H-,36,37,40,41)/p+1
• InChIKey: PCKFUAFMFPPRCY-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 121.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium (CID 166463827) is 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NC2CC(NCC[N+](C)(C)C)C2)c(Cl)c1.

What is the InChIKey of 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium?

The InChIKey is PCKFUAFMFPPRCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32ClF2N7O3/c1-38-23(21-7-8-24(42-12-9-33)26(32)25(21)31)16-35-27(38)29(41)36-17-5-6-20(22(30)15-17)28(40)37-19-13-18(14-19)34-10-11-39(2,3)4/h5-8,15-16,18-19,34H,10-14H2,1-4H3,(H-,36,37,40,41)/p+1.

What are the key properties of 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium?

2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium has a molecular weight of 601.08 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 166463827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).