[7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

C28H22FN5O5S — CID 87182025

About [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

[7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (PubChem CID 87182025) has the molecular formula C28H22FN5O5S and a molecular weight of 559.58 g/mol. Its IUPAC name is [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
• PubChem CID: 87182025
• Molecular Formula: C28H22FN5O5S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.13
• IUPAC Name: [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2c(-c3noc(Cc4ccc(F)cc4)n3)nc(N3CCCC3=O)c3cccnc23)cc1
• InChI: InChI=1S/C28H22FN5O5S/c1-17-6-12-20(13-7-17)40(36,37)39-26-24-21(4-2-14-30-24)28(34-15-3-5-23(34)35)32-25(26)27-31-22(38-33-27)16-18-8-10-19(29)11-9-18/h2,4,6-14H,3,5,15-16H2,1H3
• InChIKey: AONJJMCXWNMMIG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?

The IUPAC name of [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (CID 87182025) is [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(-c3noc(Cc4ccc(F)cc4)n3)nc(N3CCCC3=O)c3cccnc23)cc1.

What is the InChIKey of [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?

The InChIKey is AONJJMCXWNMMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5S/c1-17-6-12-20(13-7-17)40(36,37)39-26-24-21(4-2-14-30-24)28(34-15-3-5-23(34)35)32-25(26)27-31-22(38-33-27)16-18-8-10-19(29)11-9-18/h2,4,6-14H,3,5,15-16H2,1H3.

What are the key properties of [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?

[7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 559.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-(2-oxopyrrolidin-1-yl)-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87182025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).