3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole

C16H13ClF2N4O2 — CID 145422966

IUPAC3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(Oc1nccc(-c2noc(C(C)(F)F)n2)c1Cl)c1cccnc1
InChIInChI=1S/C16H13ClF2N4O2/c1-9(10-4-3-6-20-8-10)24-14-12(17)11(5-7-21-14)13-22-15(25-23-13)16(2,18)19/h3-9H,1-2H3
InChIKeyZPIWIBQRKHIALU-UHFFFAOYSA-N
MW366.76 g/mol
LogP4.43
Rot. Bonds5

About 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole

3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole (PubChem CID 145422966) has the molecular formula C16H13ClF2N4O2 and a molecular weight of 366.76 g/mol. Its IUPAC name is 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
PubChem CID145422966
Molecular FormulaC16H13ClF2N4O2
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(Oc1nccc(-c2noc(C(C)(F)F)n2)c1Cl)c1cccnc1
InChIInChI=1S/C16H13ClF2N4O2/c1-9(10-4-3-6-20-8-10)24-14-12(17)11(5-7-21-14)13-22-15(25-23-13)16(2,18)19/h3-9H,1-2H3
InChIKeyZPIWIBQRKHIALU-UHFFFAOYSA-N
XLogP4.43
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole (CID 145422966) is 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole is CC(Oc1nccc(-c2noc(C(C)(F)F)n2)c1Cl)c1cccnc1.
What is the InChIKey of 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The InChIKey is ZPIWIBQRKHIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2/c1-9(10-4-3-6-20-8-10)24-14-12(17)11(5-7-21-14)13-22-15(25-23-13)16(2,18)19/h3-9H,1-2H3.
What are the key properties of 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole has a molecular weight of 366.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(1-pyridin-3-ylethoxy)-4-pyridinyl]-5-(1,1-difluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 145422966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).