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

C26H21F2N7O — CID 59604050

IUPAC5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CC[C@@H](F)C4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C26H21F2N7O/c27-20-11-14-34(16-20)15-17-5-7-19(8-6-17)25-30-26(36-32-25)23-24(18-9-12-29-13-10-18)35(33-31-23)22-4-2-1-3-21(22)28/h1-10,12-13,20H,11,14-16H2/t20-/m1/s1
InChIKeyRKCBXCFORTXAEM-HXUWFJFHSA-N
MW485.50 g/mol
LogP4.73
Rot. Bonds6

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

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 59604050) has the molecular formula C26H21F2N7O and a molecular weight of 485.50 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole
PubChem CID59604050
Molecular FormulaC26H21F2N7O
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CC[C@@H](F)C4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C26H21F2N7O/c27-20-11-14-34(16-20)15-17-5-7-19(8-6-17)25-30-26(36-32-25)23-24(18-9-12-29-13-10-18)35(33-31-23)22-4-2-1-3-21(22)28/h1-10,12-13,20H,11,14-16H2/t20-/m1/s1
InChIKeyRKCBXCFORTXAEM-HXUWFJFHSA-N
XLogP4.73
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole (CID 59604050) is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole is Fc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CC[C@@H](F)C4)cc3)no2)c1-c1ccncc1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is RKCBXCFORTXAEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H21F2N7O/c27-20-11-14-34(16-20)15-17-5-7-19(8-6-17)25-30-26(36-32-25)23-24(18-9-12-29-13-10-18)35(33-31-23)22-4-2-1-3-21(22)28/h1-10,12-13,20H,11,14-16H2/t20-/m1/s1.
What are the key properties of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole?
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 485.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).