5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride

C157H184Cl5F3N26O18S6 — CID 160883086

About 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride

5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride (PubChem CID 160883086) has the molecular formula C157H184Cl5F3N26O18S6 and a molecular weight of 3150.02 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride
• PubChem CID: 160883086
• Molecular Formula: C157H184Cl5F3N26O18S6
• Molecular Weight: 3150.02 g/mol
• Exact Mass: 3145.10
• IUPAC Name: 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride
• SMILES: CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C.CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C.Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C57H69FN10O6S2.2C50H55FN8O6S2.5ClH/c1-42-54(57(69)59-24-8-25-64-29-27-62(2)28-30-64)55(56(63(42)3)43-13-15-45(58)16-14-43)44-9-7-10-49(39-44)67-33-31-66(32-34-67)48-19-17-46(18-20-48)61-76(72,73)51-21-22-52(53(40-51)68(70)71)60-47(23-26-65-35-37-74-38-36-65)41-75-50-11-5-4-6-12-50;2*1-35-47(50(60)52-2)48(49(55(35)3)36-12-14-38(51)15-13-36)37-8-7-9-42(32-37)58-26-24-57(25-27-58)41-18-16-39(17-19-41)54-67(63,64)44-20-21-45(46(33-44)59(61)62)53-40(22-23-56-28-30-65-31-29-56)34-66-43-10-5-4-6-11-43;;;;;/h4-7,9-22,39-40,47,60-61H,8,23-38,41H2,1-3H3,(H,59,69);2*4-21,32-33,40,53-54H,22-31,34H2,1-3H3,(H,52,60);5*1H/t47-;2*40-;;;;;/m111...../s1
• InChIKey: ZSGCPQJJIHJFKD-HKGIBSMRSA-N
• XLogP: 27.61
• TPSA: 469.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 55
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3150.02
LogP ≤ 5	27.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride?

The IUPAC name of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride (CID 160883086) is 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride.

What is the SMILES notation for 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride?

The canonical SMILES for 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride is CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C.CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C.Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride?

The InChIKey is ZSGCPQJJIHJFKD-HKGIBSMRSA-N. The full InChI is InChI=1S/C57H69FN10O6S2.2C50H55FN8O6S2.5ClH/c1-42-54(57(69)59-24-8-25-64-29-27-62(2)28-30-64)55(56(63(42)3)43-13-15-45(58)16-14-43)44-9-7-10-49(39-44)67-33-31-66(32-34-67)48-19-17-46(18-20-48)61-76(72,73)51-21-22-52(53(40-51)68(70)71)60-47(23-26-65-35-37-74-38-36-65)41-75-50-11-5-4-6-12-50;2*1-35-47(50(60)52-2)48(49(55(35)3)36-12-14-38(51)15-13-36)37-8-7-9-42(32-37)58-26-24-57(25-27-58)41-18-16-39(17-19-41)54-67(63,64)44-20-21-45(46(33-44)59(61)62)53-40(22-23-56-28-30-65-31-29-56)34-66-43-10-5-4-6-11-43;;;;;/h4-7,9-22,39-40,47,60-61H,8,23-38,41H2,1-3H3,(H,59,69);2*4-21,32-33,40,53-54H,22-31,34H2,1-3H3,(H,52,60);5*1H/t47-;2*40-;;;;;/m111...../s1.

What are the key properties of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride?

5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride has a molecular weight of 3150.02 g/mol, XLogP of 27.61, 55 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide;bis(5-(4-fluorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide);pentahydrochloride is sourced from PubChem (CID 160883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).