2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

C16H10BrClFN3O — CID 146324640

IUPAC2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3ccc(Br)nc3)o2)c(Cl)c1
InChIInChI=1S/C16H10BrClFN3O/c17-14-5-1-10(9-20-14)7-16-22-21-15(23-16)6-3-11-2-4-12(19)8-13(11)18/h1-6,8-9H,7H2/b6-3+
InChIKeyCAPBRZPANSLVRW-ZZXKWVIFSA-N
MW394.63 g/mol
LogP4.78
Rot. Bonds4

About 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 146324640) has the molecular formula C16H10BrClFN3O and a molecular weight of 394.63 g/mol. Its IUPAC name is 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID146324640
Molecular FormulaC16H10BrClFN3O
Molecular Weight394.63 g/mol
Exact Mass392.97
IUPAC Name2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3ccc(Br)nc3)o2)c(Cl)c1
InChIInChI=1S/C16H10BrClFN3O/c17-14-5-1-10(9-20-14)7-16-22-21-15(23-16)6-3-11-2-4-12(19)8-13(11)18/h1-6,8-9H,7H2/b6-3+
InChIKeyCAPBRZPANSLVRW-ZZXKWVIFSA-N
XLogP4.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (CID 146324640) is 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(Cc3ccc(Br)nc3)o2)c(Cl)c1.
What is the InChIKey of 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is CAPBRZPANSLVRW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H10BrClFN3O/c17-14-5-1-10(9-20-14)7-16-22-21-15(23-16)6-3-11-2-4-12(19)8-13(11)18/h1-6,8-9H,7H2/b6-3+.
What are the key properties of 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 394.63 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146324640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).