1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine

C56H55F2N10O10S2+ — CID 90723569

About 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine

1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine (PubChem CID 90723569) has the molecular formula C56H55F2N10O10S2+ and a molecular weight of 1130.25 g/mol. Its IUPAC name is 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine.

Molecular Properties

• Compound Name: 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine
• PubChem CID: 90723569
• Molecular Formula: C56H55F2N10O10S2+
• Molecular Weight: 1130.25 g/mol
• Exact Mass: 1129.35
• IUPAC Name: 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine
• SMILES: Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CNC3CCC([n+]4cc(-c5ccc(S(=O)(=O)C6CCOC6)cc5)nc(-c5cc(-c6ccc(CNC7CCOC7)cc6F)no5)c4N)O3)cc2F)no1
• InChI: InChI=1S/C56H54F2N10O10S2/c57-43-21-32(25-61-36-15-18-73-29-36)1-11-42(43)46-24-50(78-67-46)54-56(60)68(28-48(65-54)35-5-9-38(10-6-35)80(71,72)40-17-20-75-31-40)52-14-13-51(76-52)62-26-33-2-12-41(44(58)22-33)45-23-49(77-66-45)53-55(59)63-27-47(64-53)34-3-7-37(8-4-34)79(69,70)39-16-19-74-30-39/h1-12,21-24,27-28,36,39-40,51-52,60-62H,13-20,25-26,29-31H2,(H2,59,63,66)/p+1
• InChIKey: GWQUENHPMFCGKN-UHFFFAOYSA-O
• XLogP: 7.01
• TPSA: 275.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.25
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?

The IUPAC name of 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine (CID 90723569) is 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine.

What is the SMILES notation for 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?

The canonical SMILES for 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CNC3CCC([n+]4cc(-c5ccc(S(=O)(=O)C6CCOC6)cc5)nc(-c5cc(-c6ccc(CNC7CCOC7)cc6F)no5)c4N)O3)cc2F)no1.

What is the InChIKey of 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?

The InChIKey is GWQUENHPMFCGKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H54F2N10O10S2/c57-43-21-32(25-61-36-15-18-73-29-36)1-11-42(43)46-24-50(78-67-46)54-56(60)68(28-48(65-54)35-5-9-38(10-6-35)80(71,72)40-17-20-75-31-40)52-14-13-51(76-52)62-26-33-2-12-41(44(58)22-33)45-23-49(77-66-45)53-55(59)63-27-47(64-53)34-3-7-37(8-4-34)79(69,70)39-16-19-74-30-39/h1-12,21-24,27-28,36,39-40,51-52,60-62H,13-20,25-26,29-31H2,(H2,59,63,66)/p+1.

What are the key properties of 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?

1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine has a molecular weight of 1130.25 g/mol, XLogP of 7.01, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 90723569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).