[2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate

C28H30ClF2N7O6 — CID 166463688

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

[2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate (PubChem CID 166463688) has the molecular formula C28H30ClF2N7O6 and a molecular weight of 634.04 g/mol. Its IUPAC name is [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate.

Molecular Properties

• Compound Name: [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate
• PubChem CID: 166463688
• Molecular Formula: C28H30ClF2N7O6
• Molecular Weight: 634.04 g/mol
• Exact Mass: 633.19
• IUPAC Name: [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NCCNC(=O)C[N+](C)(C)C)c(Cl)c1.O=C[O-]
• InChI: InChI=1S/C27H28ClF2N7O4.CH2O2/c1-36-20(18-7-8-21(41-12-9-31)24(30)23(18)29)14-34-25(36)27(40)35-16-5-6-17(19(28)13-16)26(39)33-11-10-32-22(38)15-37(2,3)4;2-1-3/h5-8,13-14H,10-12,15H2,1-4H3,(H2-,32,33,35,38,39,40);1H,(H,2,3)
• InChIKey: VOUWXISZUUDMMX-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 178.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.04
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate (CID 166463688) is [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate.

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

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

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

The InChIKey is VOUWXISZUUDMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N7O4.CH2O2/c1-36-20(18-7-8-21(41-12-9-31)24(30)23(18)29)14-34-25(36)27(40)35-16-5-6-17(19(28)13-16)26(39)33-11-10-32-22(38)15-37(2,3)4;2-1-3/h5-8,13-14H,10-12,15H2,1-4H3,(H2-,32,33,35,38,39,40);1H,(H,2,3).

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

[2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate has a molecular weight of 634.04 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]ethylamino]-2-oxoethyl]-trimethylazanium formate is sourced from PubChem (CID 166463688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).