1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine

C52H57F2N12O6S2+ — CID 91576902

About 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine

1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (PubChem CID 91576902) has the molecular formula C52H57F2N12O6S2+ and a molecular weight of 1048.24 g/mol. Its IUPAC name is 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine.

Molecular Properties

• Compound Name: 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
• PubChem CID: 91576902
• Molecular Formula: C52H57F2N12O6S2+
• Molecular Weight: 1048.24 g/mol
• Exact Mass: 1047.39
• IUPAC Name: 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
• SMILES: CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7)o6)c5N)cc4)o3)n2)cc1
• InChI: InChI=1S/C52H56F2N12O6S2/c1-6-32(4)73(67,68)41-20-16-36(17-21-41)43-28-59-47(55)45(60-43)51-64-62-49(71-51)38-12-8-34(9-13-38)25-57-27-40(54)29-66-30-44(37-18-22-42(23-19-37)74(69,70)33(5)7-2)61-46(48(66)56)52-65-63-50(72-52)39-14-10-35(11-15-39)26-58-31(3)24-53/h8-23,28,30-33,40,56-58H,6-7,24-27,29H2,1-5H3,(H2,55,59,64)/p+1
• InChIKey: GUIVXEGSEZWIPJ-UHFFFAOYSA-O
• XLogP: 7.81
• TPSA: 264.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.24
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?

The IUPAC name of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (CID 91576902) is 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine.

What is the SMILES notation for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?

The canonical SMILES for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7)o6)c5N)cc4)o3)n2)cc1.

What is the InChIKey of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?

The InChIKey is GUIVXEGSEZWIPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H56F2N12O6S2/c1-6-32(4)73(67,68)41-20-16-36(17-21-41)43-28-59-47(55)45(60-43)51-64-62-49(71-51)38-12-8-34(9-13-38)25-57-27-40(54)29-66-30-44(37-18-22-42(23-19-37)74(69,70)33(5)7-2)61-46(48(66)56)52-65-63-50(72-52)39-14-10-35(11-15-39)26-58-31(3)24-53/h8-23,28,30-33,40,56-58H,6-7,24-27,29H2,1-5H3,(H2,55,59,64)/p+1.

What are the key properties of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?

1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine has a molecular weight of 1048.24 g/mol, XLogP of 7.81, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 91576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).