[5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate

C39H50ClF2N8O7+ — CID 166473943

About [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate

[5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate (PubChem CID 166473943) has the molecular formula C39H50ClF2N8O7+ and a molecular weight of 816.33 g/mol. Its IUPAC name is [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate.

Molecular Properties

• Compound Name: [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate
• PubChem CID: 166473943
• Molecular Formula: C39H50ClF2N8O7+
• Molecular Weight: 816.33 g/mol
• Exact Mass: 815.35
• IUPAC Name: [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate
• SMILES: COC=O.COCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CCC(CO)C[NH+](C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1
• InChI: InChI=1S/C37H45ClF2N8O5.C2H4O2/c1-23-29(21-48(43-23)16-17-53-5)26-9-10-28(34(40)33(26)39)31-19-41-35(45(31)4)36(51)42-25-7-8-27(30(38)18-25)37(52)47-14-12-46(13-15-47)32(50)11-6-24(22-49)20-44(2)3;1-4-2-3/h7-10,18-19,21,24,49H,6,11-17,20,22H2,1-5H3,(H,42,51);2H,1H3/p+1
• InChIKey: AYFFXGBKQRRXCR-UHFFFAOYSA-O
• XLogP: 2.70
• TPSA: 165.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.33
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate?

The IUPAC name of [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate (CID 166473943) is [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate.

What is the SMILES notation for [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate?

The canonical SMILES for [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate is COC=O.COCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CCC(CO)C[NH+](C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1.

What is the InChIKey of [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate?

The InChIKey is AYFFXGBKQRRXCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45ClF2N8O5.C2H4O2/c1-23-29(21-48(43-23)16-17-53-5)26-9-10-28(34(40)33(26)39)31-19-41-35(45(31)4)36(51)42-25-7-8-27(30(38)18-25)37(52)47-14-12-46(13-15-47)32(50)11-6-24(22-49)20-44(2)3;1-4-2-3/h7-10,18-19,21,24,49H,6,11-17,20,22H2,1-5H3,(H,42,51);2H,1H3/p+1.

What are the key properties of [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate?

[5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate has a molecular weight of 816.33 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate is sourced from PubChem (CID 166473943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).