5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

C51H56ClFN6O5S2 — CID 88850643

About 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 88850643) has the molecular formula C51H56ClFN6O5S2 and a molecular weight of 951.63 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 88850643
• Molecular Formula: C51H56ClFN6O5S2
• Molecular Weight: 951.63 g/mol
• Exact Mass: 950.34
• IUPAC Name: 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)c(Cl)c5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C51H56ClFN6O5S2/c1-34-30-44(17-19-47(34)54-39(33-65-43-10-5-4-6-11-43)20-23-57-24-21-42(60)22-25-57)66(63,64)55-38-13-15-40(16-14-38)58-26-28-59(29-27-58)41-9-7-8-36(31-41)49-48(51(61)62)35(2)56(3)50(49)37-12-18-46(53)45(52)32-37/h4-19,30-32,39,42,54-55,60H,20-29,33H2,1-3H3,(H,61,62)/t39-/m1/s1
• InChIKey: UUYMSVCYKKULRT-LDLOPFEMSA-N
• XLogP: 10.01
• TPSA: 130.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.63
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 88850643) is 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)c(Cl)c5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

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

The InChIKey is UUYMSVCYKKULRT-LDLOPFEMSA-N. The full InChI is InChI=1S/C51H56ClFN6O5S2/c1-34-30-44(17-19-47(34)54-39(33-65-43-10-5-4-6-11-43)20-23-57-24-21-42(60)22-25-57)66(63,64)55-38-13-15-40(16-14-38)58-26-28-59(29-27-58)41-9-7-8-36(31-41)49-48(51(61)62)35(2)56(3)50(49)37-12-18-46(53)45(52)32-37/h4-19,30-32,39,42,54-55,60H,20-29,33H2,1-3H3,(H,61,62)/t39-/m1/s1.

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

5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 951.63 g/mol, XLogP of 10.01, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 88850643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).