5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

C18H13F2N5O — CID 90327676

IUPAC5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESFC1(F)CN[C@@H](c2nc(-c3ccc(C#Cc4ccccn4)cn3)no2)C1
InChIInChI=1S/C18H13F2N5O/c19-18(20)9-15(23-11-18)17-24-16(25-26-17)14-7-5-12(10-22-14)4-6-13-3-1-2-8-21-13/h1-3,5,7-8,10,15,23H,9,11H2/t15-/m1/s1
InChIKeyLMFZUFJBOWUEPG-OAHLLOKOSA-N
MW353.33 g/mol
LogP2.60
Rot. Bonds2

About 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 90327676) has the molecular formula C18H13F2N5O and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID90327676
Molecular FormulaC18H13F2N5O
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESFC1(F)CN[C@@H](c2nc(-c3ccc(C#Cc4ccccn4)cn3)no2)C1
InChIInChI=1S/C18H13F2N5O/c19-18(20)9-15(23-11-18)17-24-16(25-26-17)14-7-5-12(10-22-14)4-6-13-3-1-2-8-21-13/h1-3,5,7-8,10,15,23H,9,11H2/t15-/m1/s1
InChIKeyLMFZUFJBOWUEPG-OAHLLOKOSA-N
XLogP2.60
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90326288
5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90315596
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835482
5-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 129493088
5-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 129493089
3-(3-chlorophenyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835832
1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 161196653
5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120836778
5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841550
5-(4,4-difluoropyrrolidin-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892327
5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 110203246
5-cyclopentyl-3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazole
CID 71088340

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (CID 90327676) is 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is FC1(F)CN[C@@H](c2nc(-c3ccc(C#Cc4ccccn4)cn3)no2)C1.
What is the InChIKey of 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is LMFZUFJBOWUEPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13F2N5O/c19-18(20)9-15(23-11-18)17-24-16(25-26-17)14-7-5-12(10-22-14)4-6-13-3-1-2-8-21-13/h1-3,5,7-8,10,15,23H,9,11H2/t15-/m1/s1.
What are the key properties of 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 353.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).