[(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol

C27H24FN7O3 — CID 135246315

About [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol

[(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (PubChem CID 135246315) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol
• PubChem CID: 135246315
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol
• SMILES: OC[C@@H]1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CCO1
• InChI: InChI=1S/C27H24FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21,36H,13-17H2/t21-/m0/s1
• InChIKey: QDGRKLNHKSHSSU-NRFANRHFSA-N
• XLogP: 3.38
• TPSA: 115.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The IUPAC name of [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (CID 135246315) is [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.

What is the SMILES notation for [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The canonical SMILES for [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is OC[C@@H]1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CCO1.

What is the InChIKey of [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The InChIKey is QDGRKLNHKSHSSU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21,36H,13-17H2/t21-/m0/s1.

What are the key properties of [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

[(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol has a molecular weight of 513.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 135246315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).