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

C24H16BrFN4O4S — CID 87182107

IUPAC[5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3noc(Cc4ccc(F)cc4)n3)nc(Br)c3cccnc23)cc1
InChIInChI=1S/C24H16BrFN4O4S/c1-14-4-10-17(11-5-14)35(31,32)34-22-20-18(3-2-12-27-20)23(25)29-21(22)24-28-19(33-30-24)13-15-6-8-16(26)9-7-15/h2-12H,13H2,1H3
InChIKeyJJOAZRYYFGAKHH-UHFFFAOYSA-N
MW555.39 g/mol
LogP5.25
Rot. Bonds6

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

[5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (PubChem CID 87182107) has the molecular formula C24H16BrFN4O4S and a molecular weight of 555.39 g/mol. Its IUPAC name is [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
PubChem CID87182107
Molecular FormulaC24H16BrFN4O4S
Molecular Weight555.39 g/mol
Exact Mass554.01
IUPAC Name[5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3noc(Cc4ccc(F)cc4)n3)nc(Br)c3cccnc23)cc1
InChIInChI=1S/C24H16BrFN4O4S/c1-14-4-10-17(11-5-14)35(31,32)34-22-20-18(3-2-12-27-20)23(25)29-21(22)24-28-19(33-30-24)13-15-6-8-16(26)9-7-15/h2-12H,13H2,1H3
InChIKeyJJOAZRYYFGAKHH-UHFFFAOYSA-N
XLogP5.25
TPSA108.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (CID 87182107) is [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(-c3noc(Cc4ccc(F)cc4)n3)nc(Br)c3cccnc23)cc1.
What is the InChIKey of [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is JJOAZRYYFGAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN4O4S/c1-14-4-10-17(11-5-14)35(31,32)34-22-20-18(3-2-12-27-20)23(25)29-21(22)24-28-19(33-30-24)13-15-6-8-16(26)9-7-15/h2-12H,13H2,1H3.
What are the key properties of [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
[5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 555.39 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87182107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).