5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole

C25H20F2N4O — CID 10113508

IUPAC5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(-c3cc(F)cc(C4=CCCN(Cc5ccccc5)C4)c3)n2)nc1
InChIInChI=1S/C25H20F2N4O/c26-21-8-9-23(28-14-21)24-29-25(32-30-24)20-11-19(12-22(27)13-20)18-7-4-10-31(16-18)15-17-5-2-1-3-6-17/h1-3,5-9,11-14H,4,10,15-16H2
InChIKeyCYRWIWISIFQFIO-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.37
Rot. Bonds5

About 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole

5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 10113508) has the molecular formula C25H20F2N4O and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID10113508
Molecular FormulaC25H20F2N4O
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(-c3cc(F)cc(C4=CCCN(Cc5ccccc5)C4)c3)n2)nc1
InChIInChI=1S/C25H20F2N4O/c26-21-8-9-23(28-14-21)24-29-25(32-30-24)20-11-19(12-22(27)13-20)18-7-4-10-31(16-18)15-17-5-2-1-3-6-17/h1-3,5-9,11-14H,4,10,15-16H2
InChIKeyCYRWIWISIFQFIO-UHFFFAOYSA-N
XLogP5.37
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole (CID 10113508) is 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(-c3cc(F)cc(C4=CCCN(Cc5ccccc5)C4)c3)n2)nc1.
What is the InChIKey of 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is CYRWIWISIFQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O/c26-21-8-9-23(28-14-21)24-29-25(32-30-24)20-11-19(12-22(27)13-20)18-7-4-10-31(16-18)15-17-5-2-1-3-6-17/h1-3,5-9,11-14H,4,10,15-16H2.
What are the key properties of 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 430.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5-fluorophenyl]-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10113508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).