bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C65H87Br4F5N30O16S4 — CID 158578377

About bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158578377) has the molecular formula C65H87Br4F5N30O16S4 and a molecular weight of 2087.48 g/mol. Its IUPAC name is bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 158578377
• Molecular Formula: C65H87Br4F5N30O16S4
• Molecular Weight: 2087.48 g/mol
• Exact Mass: 2082.25
• IUPAC Name: bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC(C)NS(=O)(=O)N1CC[C@@](F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)NS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)NS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C17H22BrF2N7O4S.2C17H24BrFN8O4S.C14H17BrFN7O4S/c3*1-10(2)26-32(29,30)27-6-5-17(20,9-27)8-21-15-14(24-31-25-15)16(23-28)22-11-3-4-13(19)12(18)7-11;1-17-28(25,26)23-6-8(7-23)5-18-13-12(21-27-22-13)14(20-24)19-9-2-3-11(16)10(15)4-9/h3-4,7,10,26,28H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,23);2*3-4,7,10,26,28H,5-6,8-9,20H2,1-2H3,(H,21,25)(H,22,23);2-4,8,17,24H,5-7H2,1H3,(H,18,22)(H,19,20)/t3*17-;/m111./s1
• InChIKey: HSYFTHAYHQBSFA-BUWKIYKJSA-N
• XLogP: 5.11
• TPSA: 631.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 158578377) is bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is CC(C)NS(=O)(=O)N1CC[C@@](F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)NS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)NS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

What is the InChIKey of bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is HSYFTHAYHQBSFA-BUWKIYKJSA-N. The full InChI is InChI=1S/C17H22BrF2N7O4S.2C17H24BrFN8O4S.C14H17BrFN7O4S/c3*1-10(2)26-32(29,30)27-6-5-17(20,9-27)8-21-15-14(24-31-25-15)16(23-28)22-11-3-4-13(19)12(18)7-11;1-17-28(25,26)23-6-8(7-23)5-18-13-12(21-27-22-13)14(20-24)19-9-2-3-11(16)10(15)4-9/h3-4,7,10,26,28H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,23);2*3-4,7,10,26,28H,5-6,8-9,20H2,1-2H3,(H,21,25)(H,22,23);2-4,8,17,24H,5-7H2,1H3,(H,18,22)(H,19,20)/t3*17-;/m111./s1.

What are the key properties of bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 2087.48 g/mol, XLogP of 5.11, 31 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[[(3R)-3-amino-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(propan-2-ylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(methylsulfamoyl)azetidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158578377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).