1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol

C26H22FN7O2 — CID 59604167

IUPAC1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C26H22FN7O2/c27-21-3-1-2-4-22(21)34-24(18-9-12-28-13-10-18)23(30-32-34)26-29-25(31-36-26)19-7-5-17(6-8-19)15-33-14-11-20(35)16-33/h1-10,12-13,20,35H,11,14-16H2
InChIKeyFLWBBDNNVMSTFZ-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.75
Rot. Bonds6

About 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 59604167) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID59604167
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C26H22FN7O2/c27-21-3-1-2-4-22(21)34-24(18-9-12-28-13-10-18)23(30-32-34)26-29-25(31-36-26)19-7-5-17(6-8-19)15-33-14-11-20(35)16-33/h1-10,12-13,20,35H,11,14-16H2
InChIKeyFLWBBDNNVMSTFZ-UHFFFAOYSA-N
XLogP3.75
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol (CID 59604167) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is FLWBBDNNVMSTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c27-21-3-1-2-4-22(21)34-24(18-9-12-28-13-10-18)23(30-32-34)26-29-25(31-36-26)19-7-5-17(6-8-19)15-33-14-11-20(35)16-33/h1-10,12-13,20,35H,11,14-16H2.
What are the key properties of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol?
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 483.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 59604167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).