[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate

C30H23F2N5O4 — CID 58032231

IUPAC[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccccc5F)cn4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C30H23F2N5O4/c1-18-6-9-20(10-7-18)29-36-28(37-41-29)23-12-8-19(14-25(23)32)15-27(40-17-38)35-30(39)34-26-13-11-21(16-33-26)22-4-2-3-5-24(22)31/h2-14,16-17,27H,15H2,1H3,(H2,33,34,35,39)
InChIKeyWMHSYNTXPVOCQX-UHFFFAOYSA-N
MW555.54 g/mol
LogP5.92
Rot. Bonds9

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate (PubChem CID 58032231) has the molecular formula C30H23F2N5O4 and a molecular weight of 555.54 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
PubChem CID58032231
Molecular FormulaC30H23F2N5O4
Molecular Weight555.54 g/mol
Exact Mass555.17
IUPAC Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccccc5F)cn4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C30H23F2N5O4/c1-18-6-9-20(10-7-18)29-36-28(37-41-29)23-12-8-19(14-25(23)32)15-27(40-17-38)35-30(39)34-26-13-11-21(16-33-26)22-4-2-3-5-24(22)31/h2-14,16-17,27H,15H2,1H3,(H2,33,34,35,39)
InChIKeyWMHSYNTXPVOCQX-UHFFFAOYSA-N
XLogP5.92
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 55.92
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-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate (CID 58032231) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate.
What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccc(-c5ccccc5F)cn4)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-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The InChIKey is WMHSYNTXPVOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4/c1-18-6-9-20(10-7-18)29-36-28(37-41-29)23-12-8-19(14-25(23)32)15-27(40-17-38)35-30(39)34-26-13-11-21(16-33-26)22-4-2-3-5-24(22)31/h2-14,16-17,27H,15H2,1H3,(H2,33,34,35,39).
What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate has a molecular weight of 555.54 g/mol, XLogP of 5.92, 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-[[5-(2-fluorophenyl)-2-pyridinyl]carbamoylamino]ethyl] formate is sourced from PubChem (CID 58032231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).