1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid

C26H25FN7O7S+ — CID 161061795

About 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid

1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid (PubChem CID 161061795) has the molecular formula C26H25FN7O7S+ and a molecular weight of 598.59 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid
• PubChem CID: 161061795
• Molecular Formula: C26H25FN7O7S+
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.15
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)c[n+]3O)ccc12
• InChI: InChI=1S/C25H20FN7O4.CH4O3S/c26-21-15(18-8-4-14(12-32(18)36)31-10-2-1-3-20(31)34)6-7-16-22(25(28)35)29-33(23(16)21)13-5-9-19-17(11-13)24(27)30-37-19;1-5(2,3)4/h4-9,11-12H,1-3,10H2,(H4-,27,28,29,30,35,36);1H3,(H,2,3,4)/p+1
• InChIKey: NONBEZIEYHFCBM-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 211.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid (CID 161061795) is 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)c[n+]3O)ccc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid?

The InChIKey is NONBEZIEYHFCBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20FN7O4.CH4O3S/c26-21-15(18-8-4-14(12-32(18)36)31-10-2-1-3-20(31)34)6-7-16-22(25(28)35)29-33(23(16)21)13-5-9-19-17(11-13)24(27)30-37-19;1-5(2,3)4/h4-9,11-12H,1-3,10H2,(H4-,27,28,29,30,35,36);1H3,(H,2,3,4)/p+1.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid?

1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid has a molecular weight of 598.59 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[1-hydroxy-5-(2-oxopiperidin-1-yl)pyridin-1-ium-2-yl]indazole-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 161061795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).