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

C51H53ClF4N6O7S3 — CID 130443303

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

5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 130443303) has the molecular formula C51H53ClF4N6O7S3 and a molecular weight of 1069.67 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 130443303
• Molecular Formula: C51H53ClF4N6O7S3
• Molecular Weight: 1069.67 g/mol
• Exact Mass: 1068.28
• IUPAC Name: 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2ccc(F)c(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)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C51H53ClF4N6O7S3/c1-33-47(50(64)65)48(49(59(33)2)34-8-11-36(52)12-9-34)35-10-18-43(53)45(30-35)62-28-26-61(27-29-62)39-15-13-37(14-16-39)58-72(68,69)42-17-19-44(46(31-42)71(66,67)51(54,55)56)57-38(32-70-41-6-4-3-5-7-41)20-23-60-24-21-40(63)22-25-60/h3-19,30-31,38,40,57-58,63H,20-29,32H2,1-2H3,(H,64,65)/t38-/m1/s1
• InChIKey: KBQGLSLFVHLEIM-KXQOOQHDSA-N
• XLogP: 10.00
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.67
LogP ≤ 5	10.00
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)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 130443303) is 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2ccc(F)c(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)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The InChIKey is KBQGLSLFVHLEIM-KXQOOQHDSA-N. The full InChI is InChI=1S/C51H53ClF4N6O7S3/c1-33-47(50(64)65)48(49(59(33)2)34-8-11-36(52)12-9-34)35-10-18-43(53)45(30-35)62-28-26-61(27-29-62)39-15-13-37(14-16-39)58-72(68,69)42-17-19-44(46(31-42)71(66,67)51(54,55)56)57-38(32-70-41-6-4-3-5-7-41)20-23-60-24-21-40(63)22-25-60/h3-19,30-31,38,40,57-58,63H,20-29,32H2,1-2H3,(H,64,65)/t38-/m1/s1.

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

5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 1069.67 g/mol, XLogP of 10.00, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[4-fluoro-3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 130443303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).