5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C52H57ClF4N6O4S3 — CID 145388216

About 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 145388216) has the molecular formula C52H57ClF4N6O4S3 and a molecular weight of 1037.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 145388216
• Molecular Formula: C52H57ClF4N6O4S3
• Molecular Weight: 1037.71 g/mol
• Exact Mass: 1036.32
• IUPAC Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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)c5ccc(NC(CCN(C)CC(C)C)CSc6ccccc6)c(S(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C52H57ClF4N6O4S3/c1-6-63-35(4)48(51(64)65)49(50(63)36-12-14-38(53)15-13-36)37-28-39(54)30-43(29-37)62-26-24-61(25-27-62)42-18-16-40(17-19-42)59-70(67)45-20-21-46(47(31-45)69(66)52(55,56)57)58-41(22-23-60(5)32-34(2)3)33-68-44-10-8-7-9-11-44/h7-21,28-31,34,41,58-59H,6,22-27,32-33H2,1-5H3,(H,64,65)
• InChIKey: LAIRCEQMBZFEPL-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 110.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.71
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 145388216) is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]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)c5ccc(NC(CCN(C)CC(C)C)CSc6ccccc6)c(S(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is LAIRCEQMBZFEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57ClF4N6O4S3/c1-6-63-35(4)48(51(64)65)49(50(63)36-12-14-38(53)15-13-36)37-28-39(54)30-43(29-37)62-26-24-61(25-27-62)42-18-16-40(17-19-42)59-70(67)45-20-21-46(47(31-45)69(66)52(55,56)57)58-41(22-23-60(5)32-34(2)3)33-68-44-10-8-7-9-11-44/h7-21,28-31,34,41,58-59H,6,22-27,32-33H2,1-5H3,(H,64,65).

What are the key properties of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 1037.71 g/mol, XLogP of 12.28, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfinyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 145388216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).