5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

C29H28FN7O2 — CID 135246279

IUPAC5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCCCOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C29H28FN7O2/c1-2-17-38-23-13-16-36(19-23)18-20-7-9-22(10-8-20)28-32-29(39-34-28)26-27(21-11-14-31-15-12-21)37(35-33-26)25-6-4-3-5-24(25)30/h3-12,14-15,23H,2,13,16-19H2,1H3
InChIKeyFNTWHTHTGAFPJD-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.19
Rot. Bonds9

About 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 135246279) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID135246279
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCCCOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C29H28FN7O2/c1-2-17-38-23-13-16-36(19-23)18-20-7-9-22(10-8-20)28-32-29(39-34-28)26-27(21-11-14-31-15-12-21)37(35-33-26)25-6-4-3-5-24(25)30/h3-12,14-15,23H,2,13,16-19H2,1H3
InChIKeyFNTWHTHTGAFPJD-UHFFFAOYSA-N
XLogP5.19
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 135246279) is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is CCCOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is FNTWHTHTGAFPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-2-17-38-23-13-16-36(19-23)18-20-7-9-22(10-8-20)28-32-29(39-34-28)26-27(21-11-14-31-15-12-21)37(35-33-26)25-6-4-3-5-24(25)30/h3-12,14-15,23H,2,13,16-19H2,1H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 525.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(3-propoxypyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 135246279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).