5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole

C21H22F2N4O3 — CID 162873515

IUPAC5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)ccn1
InChIInChI=1S/C21H22F2N4O3/c1-28-9-10-29-19-12-15(6-7-24-19)20-25-21(30-26-20)18-3-2-8-27(18)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m1/s1
InChIKeyKMDWQXQYCAXNKU-GOSISDBHSA-N
MW416.43 g/mol
LogP3.77
Rot. Bonds8

About 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole

5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole (PubChem CID 162873515) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
PubChem CID162873515
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)ccn1
InChIInChI=1S/C21H22F2N4O3/c1-28-9-10-29-19-12-15(6-7-24-19)20-25-21(30-26-20)18-3-2-8-27(18)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m1/s1
InChIKeyKMDWQXQYCAXNKU-GOSISDBHSA-N
XLogP3.77
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131050
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162799085
5-[(2R)-1-cyclobutylpyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162799188
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162933789
N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163159720
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163060423
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162799125
3-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163164504
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862
5-[(2R)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162861370
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole (CID 162873515) is 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole is COCCOc1cc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)ccn1.
What is the InChIKey of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is KMDWQXQYCAXNKU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-28-9-10-29-19-12-15(6-7-24-19)20-25-21(30-26-20)18-3-2-8-27(18)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m1/s1.
What are the key properties of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole?
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 416.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 162873515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).