[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate

C28H21F2N5O4 — CID 58032256

IUPAC[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C28H21F2N5O4/c1-16-2-5-19(6-3-16)28-32-26(35-39-28)21-11-4-17(12-22(21)30)13-25(38-15-36)31-27(37)24-14-23(33-34-24)18-7-9-20(29)10-8-18/h2-12,14-15,25H,13H2,1H3,(H,31,37)(H,33,34)
InChIKeySVPMKTLWGGPNSU-UHFFFAOYSA-N
MW529.50 g/mol
LogP4.85
Rot. Bonds9

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate (PubChem CID 58032256) has the molecular formula C28H21F2N5O4 and a molecular weight of 529.50 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate
PubChem CID58032256
Molecular FormulaC28H21F2N5O4
Molecular Weight529.50 g/mol
Exact Mass529.16
IUPAC Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C28H21F2N5O4/c1-16-2-5-19(6-3-16)28-32-26(35-39-28)21-11-4-17(12-22(21)30)13-25(38-15-36)31-27(37)24-14-23(33-34-24)18-7-9-20(29)10-8-18/h2-12,14-15,25H,13H2,1H3,(H,31,37)(H,33,34)
InChIKeySVPMKTLWGGPNSU-UHFFFAOYSA-N
XLogP4.85
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate?
The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate (CID 58032256) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate.
What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate?
The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)OC=O)cc3F)no2)cc1.
What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate?
The InChIKey is SVPMKTLWGGPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O4/c1-16-2-5-19(6-3-16)28-32-26(35-39-28)21-11-4-17(12-22(21)30)13-25(38-15-36)31-27(37)24-14-23(33-34-24)18-7-9-20(29)10-8-18/h2-12,14-15,25H,13H2,1H3,(H,31,37)(H,33,34).
What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate?
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate has a molecular weight of 529.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).