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

C76H95Br5F7N35O22S5 — CID 158840631

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

bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158840631) has the molecular formula C76H95Br5F7N35O22S5 and a molecular weight of 2543.66 g/mol. Its IUPAC name is bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 158840631
• Molecular Formula: C76H95Br5F7N35O22S5
• Molecular Weight: 2543.66 g/mol
• Exact Mass: 2537.18
• IUPAC Name: bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CNS(=O)(=O)N1CC[C@@](C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C16H21BrFN7O4S.2C15H18BrF2N7O4S.2C15H19BrFN7O5S/c1-16(5-6-25(9-16)30(27,28)19-2)8-20-14-13(23-29-24-14)15(22-26)21-10-3-4-12(18)11(17)7-10;2*1-19-30(27,28)25-5-4-15(18,8-25)7-20-13-12(23-29-24-13)14(22-26)21-9-2-3-11(17)10(16)6-9;2*1-18-30(27,28)24-5-4-15(25,8-24)7-19-13-12(22-29-23-13)14(21-26)20-9-2-3-11(17)10(16)6-9/h3-4,7,19,26H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*2-3,6,19,26H,4-5,7-8H2,1H3,(H,20,24)(H,21,22);2*2-3,6,18,25-26H,4-5,7-8H2,1H3,(H,19,23)(H,20,21)/t16-;4*15-/m01111/s1
• InChIKey: IYEPVRPKPYPKOE-YFLIUTFOSA-N
• XLogP: 4.94
• TPSA: 765.36 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2543.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	42

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(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 158840631) is bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

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

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

The InChIKey is IYEPVRPKPYPKOE-YFLIUTFOSA-N. The full InChI is InChI=1S/C16H21BrFN7O4S.2C15H18BrF2N7O4S.2C15H19BrFN7O5S/c1-16(5-6-25(9-16)30(27,28)19-2)8-20-14-13(23-29-24-14)15(22-26)21-10-3-4-12(18)11(17)7-10;2*1-19-30(27,28)25-5-4-15(18,8-25)7-20-13-12(23-29-24-13)14(22-26)21-9-2-3-11(17)10(16)6-9;2*1-18-30(27,28)24-5-4-15(25,8-24)7-19-13-12(22-29-23-13)14(21-26)20-9-2-3-11(17)10(16)6-9/h3-4,7,19,26H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*2-3,6,19,26H,4-5,7-8H2,1H3,(H,20,24)(H,21,22);2*2-3,6,18,25-26H,4-5,7-8H2,1H3,(H,19,23)(H,20,21)/t16-;4*15-/m01111/s1.

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

bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 2543.66 g/mol, XLogP of 4.94, 35 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);bis(N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide);N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-3-methyl-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158840631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).