5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

C22H14FN7O5 — CID 3095581

About 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 3095581) has the molecular formula C22H14FN7O5 and a molecular weight of 475.40 g/mol. Its IUPAC name is 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 3095581
• Molecular Formula: C22H14FN7O5
• Molecular Weight: 475.40 g/mol
• Exact Mass: 475.10
• IUPAC Name: 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccccc3F)o2)ccc1O
• InChI: InChI=1S/C22H14FN7O5/c23-14-3-1-2-4-15(14)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-12-6-8-17(34-12)11-5-7-16(31)13(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30)
• InChIKey: KJNSJDSFDDGSRP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 171.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (CID 3095581) is 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is O=C(O)c1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccccc3F)o2)ccc1O.

What is the InChIKey of 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The InChIKey is KJNSJDSFDDGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN7O5/c23-14-3-1-2-4-15(14)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-12-6-8-17(34-12)11-5-7-16(31)13(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30).

What are the key properties of 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 475.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3095581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).