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

C21H22F2N4O3 — CID 162799085

IUPAC5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCOCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C21H22F2N4O3/c1-28-9-10-29-15-6-7-24-18(12-15)20-25-21(30-26-20)19-3-2-8-27(19)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,19H,2-3,8-10,13H2,1H3/t19-/m1/s1
InChIKeyVBTPZZRGHNNTOC-LJQANCHMSA-N
MW416.43 g/mol
LogP3.77
Rot. Bonds8

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

5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 162799085) 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-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID162799085
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCOCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C21H22F2N4O3/c1-28-9-10-29-15-6-7-24-18(12-15)20-25-21(30-26-20)19-3-2-8-27(19)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,19H,2-3,8-10,13H2,1H3/t19-/m1/s1
InChIKeyVBTPZZRGHNNTOC-LJQANCHMSA-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-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162933789
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163060423
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162873515
5-[(2R)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162861370
5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 75131153
[5-[[2-[3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 75131135
3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131050
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
3-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163164504
2-[3-[[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 95719382
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 97071015
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole (CID 162799085) is 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole is COCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is VBTPZZRGHNNTOC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-28-9-10-29-15-6-7-24-18(12-15)20-25-21(30-26-20)19-3-2-8-27(19)13-14-4-5-16(22)17(23)11-14/h4-7,11-12,19H,2-3,8-10,13H2,1H3/t19-/m1/s1.
What are the key properties of 5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole?
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-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-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 162799085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).