[2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium

C34H40ClF2N8O4+ — CID 170158476

About [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium

[2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 170158476) has the molecular formula C34H40ClF2N8O4+ and a molecular weight of 698.20 g/mol. Its IUPAC name is [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
• PubChem CID: 170158476
• Molecular Formula: C34H40ClF2N8O4+
• Molecular Weight: 698.20 g/mol
• Exact Mass: 697.28
• IUPAC Name: [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
• SMILES: COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c1C
• InChI: InChI=1S/C34H39ClF2N8O4/c1-21-26(18-39-44(21)15-16-49-6)23-9-10-25(31(37)30(23)36)28-19-38-32(41(28)2)33(47)40-22-7-8-24(27(35)17-22)34(48)43-13-11-42(12-14-43)29(46)20-45(3,4)5/h7-10,17-19H,11-16,20H2,1-6H3/p+1
• InChIKey: KEAJFXCOMZTHNM-UHFFFAOYSA-O
• XLogP: 4.08
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.20
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium (CID 170158476) is [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c1C.

What is the InChIKey of [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The InChIKey is KEAJFXCOMZTHNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39ClF2N8O4/c1-21-26(18-39-44(21)15-16-49-6)23-9-10-25(31(37)30(23)36)28-19-38-32(41(28)2)33(47)40-22-7-8-24(27(35)17-22)34(48)43-13-11-42(12-14-43)29(46)20-45(3,4)5/h7-10,17-19H,11-16,20H2,1-6H3/p+1.

What are the key properties of [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

[2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 698.20 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 170158476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).