2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid

C56H63ClF5N6O11PS4 — CID 90279771

About 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid

2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid (PubChem CID 90279771) has the molecular formula C56H63ClF5N6O11PS4 and a molecular weight of 1285.84 g/mol. Its IUPAC name is 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
• PubChem CID: 90279771
• Molecular Formula: C56H63ClF5N6O11PS4
• Molecular Weight: 1285.84 g/mol
• Exact Mass: 1284.28
• IUPAC Name: 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(C(=O)OCCP(=O)(O)O)CC6)CSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C56H63ClF5N6O11PS4/c1-36(2)68-37(3)54(82(4,73)74)52(53(68)38-9-11-41(57)12-10-38)40-31-42(58)33-46(32-40)67-27-25-66(26-28-67)45-15-13-43(14-16-45)64-84(77,78)47-17-18-49(51(34-47)83(75,76)56(60,61)62)63-44(35-81-50-8-6-5-7-48(50)59)21-24-65-22-19-39(20-23-65)55(69)79-29-30-80(70,71)72/h5-18,31-34,36,39,44,63-64H,19-30,35H2,1-4H3,(H2,70,71,72)
• InChIKey: VMXZOVGTELKXMX-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 224.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.84
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The IUPAC name of 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid (CID 90279771) is 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid.

What is the SMILES notation for 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The canonical SMILES for 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(C(=O)OCCP(=O)(O)O)CC6)CSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The InChIKey is VMXZOVGTELKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63ClF5N6O11PS4/c1-36(2)68-37(3)54(82(4,73)74)52(53(68)38-9-11-41(57)12-10-38)40-31-42(58)33-46(32-40)67-27-25-66(26-28-67)45-15-13-43(14-16-45)64-84(77,78)47-17-18-49(51(34-47)83(75,76)56(60,61)62)63-44(35-81-50-8-6-5-7-48(50)59)21-24-65-22-19-39(20-23-65)55(69)79-29-30-80(70,71)72/h5-18,31-34,36,39,44,63-64H,19-30,35H2,1-4H3,(H2,70,71,72).

What are the key properties of 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid has a molecular weight of 1285.84 g/mol, XLogP of 10.86, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid is sourced from PubChem (CID 90279771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).