1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H21F3N6O4 — CID 46864967

About 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46864967) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 46864967
• Molecular Formula: C24H21F3N6O4
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCOc1cccc(-n2ncc(-c3nc(-c4ccc(CN5CC(C(=O)O)C5)cc4)no3)c2C(F)(F)F)n1
• InChI: InChI=1S/C24H21F3N6O4/c1-2-36-19-5-3-4-18(29-19)33-20(24(25,26)27)17(10-28-33)22-30-21(31-37-22)15-8-6-14(7-9-15)11-32-12-16(13-32)23(34)35/h3-10,16H,2,11-13H2,1H3,(H,34,35)
• InChIKey: MIBXSJUEAQTGRD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46864967) is 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCOc1cccc(-n2ncc(-c3nc(-c4ccc(CN5CC(C(=O)O)C5)cc4)no3)c2C(F)(F)F)n1.

What is the InChIKey of 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is MIBXSJUEAQTGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-2-36-19-5-3-4-18(29-19)33-20(24(25,26)27)17(10-28-33)22-30-21(31-37-22)15-8-6-14(7-9-15)11-32-12-16(13-32)23(34)35/h3-10,16H,2,11-13H2,1H3,(H,34,35).

What are the key properties of 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 514.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[1-(6-ethoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46864967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).