N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C52H59ClF4N6O6S3 — CID 138627214

About N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 138627214) has the molecular formula C52H59ClF4N6O6S3 and a molecular weight of 1071.73 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 138627214
• Molecular Formula: C52H59ClF4N6O6S3
• Molecular Weight: 1071.73 g/mol
• Exact Mass: 1070.33
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CCn1c(C)c(C(O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)CC(C)C)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C52H59ClF4N6O6S3/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)59-72(68,69)45-20-21-46(47(31-45)71(66,67)52(55,56)57)58-41(22-23-60(5)32-34(2)3)33-70-44-10-8-7-9-11-44/h7-21,28-31,34,41,51,58-59,64-65H,6,22-27,32-33H2,1-5H3/t41-/m1/s1
• InChIKey: JRZQHUVNBNUQBX-VQJSHJPSSA-N
• XLogP: 10.90
• TPSA: 147.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.73
LogP ≤ 5	10.90
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 138627214) is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CCn1c(C)c(C(O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)CC(C)C)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is JRZQHUVNBNUQBX-VQJSHJPSSA-N. The full InChI is InChI=1S/C52H59ClF4N6O6S3/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)59-72(68,69)45-20-21-46(47(31-45)71(66,67)52(55,56)57)58-41(22-23-60(5)32-34(2)3)33-70-44-10-8-7-9-11-44/h7-21,28-31,34,41,51,58-59,64-65H,6,22-27,32-33H2,1-5H3/t41-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1071.73 g/mol, XLogP of 10.90, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(dihydroxymethyl)-1-ethyl-5-methylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 138627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).