5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C54H63ClFN7O6S3 — CID 158710708

About 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 158710708) has the molecular formula C54H63ClFN7O6S3 and a molecular weight of 1056.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 158710708
• Molecular Formula: C54H63ClFN7O6S3
• Molecular Weight: 1056.79 g/mol
• Exact Mass: 1055.37
• IUPAC Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• SMILES: CCn1c(C)c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCN(C(C)C)CC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C54H63ClFN7O6S3/c1-6-63-38(4)51(54(64)65)52(53(63)39-12-14-41(55)15-13-39)40-32-42(56)34-46(33-40)62-30-28-61(29-31-62)45-18-16-43(17-19-45)58-72(68,69)48-20-21-49(50(35-48)71(5,66)67)57-44(36-70-47-10-8-7-9-11-47)22-23-59-24-26-60(27-25-59)37(2)3/h7-21,32-35,37,44,57-58H,6,22-31,36H2,1-5H3,(H,64,65)/t44-/m1/s1
• InChIKey: YUMHTJGAQFIOIG-USYZEHPZSA-N
• XLogP: 10.16
• TPSA: 147.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.79
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 158710708) is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is CCn1c(C)c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCN(C(C)C)CC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is YUMHTJGAQFIOIG-USYZEHPZSA-N. The full InChI is InChI=1S/C54H63ClFN7O6S3/c1-6-63-38(4)51(54(64)65)52(53(63)39-12-14-41(55)15-13-39)40-32-42(56)34-46(33-40)62-30-28-61(29-31-62)45-18-16-43(17-19-45)58-72(68,69)48-20-21-49(50(35-48)71(5,66)67)57-44(36-70-47-10-8-7-9-11-47)22-23-59-24-26-60(27-25-59)37(2)3/h7-21,32-35,37,44,57-58H,6,22-31,36H2,1-5H3,(H,64,65)/t44-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 1056.79 g/mol, XLogP of 10.16, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[3-methylsulfonyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 158710708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).