5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

C53H59FN8O6S2 — CID 123286734

About 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (PubChem CID 123286734) has the molecular formula C53H59FN8O6S2 and a molecular weight of 987.24 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• PubChem CID: 123286734
• Molecular Formula: C53H59FN8O6S2
• Molecular Weight: 987.24 g/mol
• Exact Mass: 986.40
• IUPAC Name: 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• SMILES: CNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(C(=O)NCCCN5CCN(C)CC5)c(C)n(CCO)c4-c4ccc(F)cc4)c3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C53H59FN8O6S2/c1-38-50(53(64)56-26-8-28-60-31-29-59(3)30-32-60)51(52(61(38)33-34-63)41-17-19-43(54)20-18-41)42-10-7-9-40(35-42)14-13-39-15-21-44(22-16-39)58-70(67,68)47-23-24-48(49(36-47)62(65)66)57-45(25-27-55-2)37-69-46-11-5-4-6-12-46/h4-7,9-12,15-24,35-36,45,55,57-58,63H,8,25-34,37H2,1-3H3,(H,56,64)/t45-/m1/s1
• InChIKey: PUDMSAIYDNNIAO-WBVITSLISA-N
• XLogP: 7.92
• TPSA: 174.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.24
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (CID 123286734) is 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is CNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(C(=O)NCCCN5CCN(C)CC5)c(C)n(CCO)c4-c4ccc(F)cc4)c3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The InChIKey is PUDMSAIYDNNIAO-WBVITSLISA-N. The full InChI is InChI=1S/C53H59FN8O6S2/c1-38-50(53(64)56-26-8-28-60-31-29-59(3)30-32-60)51(52(61(38)33-34-63)41-17-19-43(54)20-18-41)42-10-7-9-40(35-42)14-13-39-15-21-44(22-16-39)58-70(67,68)47-23-24-48(49(36-47)62(65)66)57-45(25-27-55-2)37-69-46-11-5-4-6-12-46/h4-7,9-12,15-24,35-36,45,55,57-58,63H,8,25-34,37H2,1-3H3,(H,56,64)/t45-/m1/s1.

What are the key properties of 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide has a molecular weight of 987.24 g/mol, XLogP of 7.92, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-1-(2-hydroxyethyl)-2-methyl-4-[3-[2-[4-[[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 123286734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).