5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C49H46F2N11O6S2+ — CID 91038628

About 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 91038628) has the molecular formula C49H46F2N11O6S2+ and a molecular weight of 987.11 g/mol. Its IUPAC name is 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 91038628
• Molecular Formula: C49H46F2N11O6S2+
• Molecular Weight: 987.11 g/mol
• Exact Mass: 986.30
• IUPAC Name: 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4F)c[n+](CC#CNCc4ccc(-c5nnc(-c6nc(-c7ccc(S(=O)(=O)C(C)C)cc7F)cnc6N)o5)cc4)c3C)o2)cc1
• InChI: InChI=1S/C49H46F2N11O6S2/c1-28(2)69(63,64)35-16-18-37(39(50)22-35)41-26-55-45(52)44(56-41)49-61-59-47(68-49)34-14-10-32(11-15-34)25-54-20-7-21-62-27-42(38-19-17-36(23-40(38)51)70(65,66)29(3)4)57-43(30(62)5)48-60-58-46(67-48)33-12-8-31(9-13-33)24-53-6/h8-19,22-23,26-29,53-54H,21,24-25H2,1-6H3,(H2,52,55)/q+1
• InChIKey: GAVXIWHSIXDSEX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 238.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 91038628) is 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4F)c[n+](CC#CNCc4ccc(-c5nnc(-c6nc(-c7ccc(S(=O)(=O)C(C)C)cc7F)cnc6N)o5)cc4)c3C)o2)cc1.

What is the InChIKey of 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is GAVXIWHSIXDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N11O6S2/c1-28(2)69(63,64)35-16-18-37(39(50)22-35)41-26-55-45(52)44(56-41)49-61-59-47(68-49)34-14-10-32(11-15-34)25-54-20-7-21-62-27-42(38-19-17-36(23-40(38)51)70(65,66)29(3)4)57-43(30(62)5)48-60-58-46(67-48)33-12-8-31(9-13-33)24-53-6/h8-19,22-23,26-29,53-54H,21,24-25H2,1-6H3,(H2,52,55)/q+1.

What are the key properties of 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 987.11 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-3-[5-[4-[[3-[5-(2-fluoro-4-propan-2-ylsulfonylphenyl)-2-methyl-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-1-yl]prop-1-ynylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 91038628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).