1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one

C26H22FN7O2 — CID 59604210

IUPAC1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCC(=O)CN(C)Cc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1
InChIInChI=1S/C26H22FN7O2/c1-17(35)15-33(2)16-18-7-9-20(10-8-18)25-29-26(36-31-25)23-24(19-11-13-28-14-12-19)34(32-30-23)22-6-4-3-5-21(22)27/h3-14H,15-16H2,1-2H3
InChIKeyCAWGQJKMSWUSRQ-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.21
Rot. Bonds8

About 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one (PubChem CID 59604210) 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-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
PubChem CID59604210
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-methylamino]propan-2-one
SMILESCC(=O)CN(C)Cc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1
InChIInChI=1S/C26H22FN7O2/c1-17(35)15-33(2)16-18-7-9-20(10-8-18)25-29-26(36-31-25)23-24(19-11-13-28-14-12-19)34(32-30-23)22-6-4-3-5-21(22)27/h3-14H,15-16H2,1-2H3
InChIKeyCAWGQJKMSWUSRQ-UHFFFAOYSA-N
XLogP4.21
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
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-methylamino]propan-2-one?
The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one (CID 59604210) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one.
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-methylamino]propan-2-one?
The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one is CC(=O)CN(C)Cc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1.
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-methylamino]propan-2-one?
The InChIKey is CAWGQJKMSWUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-17(35)15-33(2)16-18-7-9-20(10-8-18)25-29-26(36-31-25)23-24(19-11-13-28-14-12-19)34(32-30-23)22-6-4-3-5-21(22)27/h3-14H,15-16H2,1-2H3.
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-methylamino]propan-2-one?
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one has a molecular weight of 483.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 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-methylamino]propan-2-one is sourced from PubChem (CID 59604210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).