[4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium

C38H47ClF4N11O5+ — CID 175932782

About [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium

[4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium (PubChem CID 175932782) has the molecular formula C38H47ClF4N11O5+ and a molecular weight of 849.31 g/mol. Its IUPAC name is [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium.

Molecular Properties

• Compound Name: [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium
• PubChem CID: 175932782
• Molecular Formula: C38H47ClF4N11O5+
• Molecular Weight: 849.31 g/mol
• Exact Mass: 848.34
• IUPAC Name: [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium
• SMILES: Cn1c(-c2cn(-c3ccc(N)cc3F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCC[N+](CCCN)(CCCN)CC(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C38H46ClF4N11O5/c1-50-31(27-22-53(49-34(27)38(41,42)43)30-9-6-24(46)19-29(30)40)21-47-35(50)36(58)48-25-7-8-26(28(39)20-25)37(59)52-14-12-51(13-15-52)32(55)5-2-16-54(17-3-10-44,18-4-11-45)23-33(56)57/h6-9,19-22H,2-5,10-18,23,44-46H2,1H3,(H-,48,56,57,58,59)/p+1
• InChIKey: YCOXHBLLLLWXKL-UHFFFAOYSA-O
• XLogP: 3.58
• TPSA: 220.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.31
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium?

The IUPAC name of [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium (CID 175932782) is [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium.

What is the SMILES notation for [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium?

The canonical SMILES for [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium is Cn1c(-c2cn(-c3ccc(N)cc3F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCC[N+](CCCN)(CCCN)CC(=O)O)CC2)c(Cl)c1.

What is the InChIKey of [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium?

The InChIKey is YCOXHBLLLLWXKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46ClF4N11O5/c1-50-31(27-22-53(49-34(27)38(41,42)43)30-9-6-24(46)19-29(30)40)21-47-35(50)36(58)48-25-7-8-26(28(39)20-25)37(59)52-14-12-51(13-15-52)32(55)5-2-16-54(17-3-10-44,18-4-11-45)23-33(56)57/h6-9,19-22H,2-5,10-18,23,44-46H2,1H3,(H-,48,56,57,58,59)/p+1.

What are the key properties of [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium?

[4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium has a molecular weight of 849.31 g/mol, XLogP of 3.58, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[[5-[1-(4-amino-2-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-4-oxobutyl]-bis(3-aminopropyl)-(carboxymethyl)azanium is sourced from PubChem (CID 175932782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).