5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C52H55ClF4N6O7S3 — CID 130443519

About 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 130443519) has the molecular formula C52H55ClF4N6O7S3 and a molecular weight of 1083.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 130443519
• Molecular Formula: C52H55ClF4N6O7S3
• Molecular Weight: 1083.69 g/mol
• Exact Mass: 1082.29
• IUPAC Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C52H55ClF4N6O7S3/c1-3-63-34(2)48(51(65)66)49(50(63)35-9-11-37(53)12-10-35)36-29-38(54)31-42(30-36)62-27-25-61(26-28-62)41-15-13-39(14-16-41)59-73(69,70)45-17-18-46(47(32-45)72(67,68)52(55,56)57)58-40(33-71-44-7-5-4-6-8-44)19-22-60-23-20-43(64)21-24-60/h4-18,29-32,40,43,58-59,64H,3,19-28,33H2,1-2H3,(H,65,66)/t40-/m1/s1
• InChIKey: WQQBVKDEKDUZFL-RRHRGVEJSA-N
• XLogP: 10.48
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.69
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	4
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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 130443519) is 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)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](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is WQQBVKDEKDUZFL-RRHRGVEJSA-N. The full InChI is InChI=1S/C52H55ClF4N6O7S3/c1-3-63-34(2)48(51(65)66)49(50(63)35-9-11-37(53)12-10-35)36-29-38(54)31-42(30-36)62-27-25-61(26-28-62)41-15-13-39(14-16-41)59-73(69,70)45-17-18-46(47(32-45)72(67,68)52(55,56)57)58-40(33-71-44-7-5-4-6-8-44)19-22-60-23-20-43(64)21-24-60/h4-18,29-32,40,43,58-59,64H,3,19-28,33H2,1-2H3,(H,65,66)/t40-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 1083.69 g/mol, XLogP of 10.48, 18 rotatable bonds, 4 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-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 130443519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).