5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide

C50H50F4N6O4S3 — CID 135266374

About 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide

5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide (PubChem CID 135266374) has the molecular formula C50H50F4N6O4S3 and a molecular weight of 971.18 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide
• PubChem CID: 135266374
• Molecular Formula: C50H50F4N6O4S3
• Molecular Weight: 971.18 g/mol
• Exact Mass: 970.30
• IUPAC Name: 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(C#Cc3ccc(NS(=O)c4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)c2)c(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C50H50F4N6O4S3/c1-35-46(49(61)56-25-8-27-60-30-28-58(2)29-31-60)47(48(59(35)3)38-17-19-40(51)20-18-38)39-10-7-9-37(33-39)14-13-36-15-21-41(22-16-36)57-66(62)43-23-24-44(45(34-43)67(63,64)50(52,53)54)55-26-32-65-42-11-5-4-6-12-42/h4-7,9-12,15-24,33-34,55,57H,8,25-32H2,1-3H3,(H,56,61)
• InChIKey: WSCWVLIXINDMKH-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 115.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.18
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_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-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide (CID 135266374) is 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(C#Cc3ccc(NS(=O)c4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)c2)c(-c2ccc(F)cc2)n1C.

What is the InChIKey of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide?

The InChIKey is WSCWVLIXINDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F4N6O4S3/c1-35-46(49(61)56-25-8-27-60-30-28-58(2)29-31-60)47(48(59(35)3)38-17-19-40(51)20-18-38)39-10-7-9-37(33-39)14-13-36-15-21-41(22-16-36)57-66(62)43-23-24-44(45(34-43)67(63,64)50(52,53)54)55-26-32-65-42-11-5-4-6-12-42/h4-7,9-12,15-24,33-34,55,57H,8,25-32H2,1-3H3,(H,56,61).

What are the key properties of 5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide?

5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 971.18 g/mol, XLogP of 9.21, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 135266374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).