[1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate

C21H21F4N5O3 — CID 140635009

About [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate

[1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140635009) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140635009
• Molecular Formula: C21H21F4N5O3
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.16
• IUPAC Name: [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)c1nn(-c2noc(C3CC4CCC(C3)N4)n2)c2c(F)ccc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C21H21F4N5O3/c1-9(2)16-15-14(32-19(31)21(23,24)25)6-5-13(22)17(15)30(28-16)20-27-18(33-29-20)10-7-11-3-4-12(8-10)26-11/h5-6,9-12,26H,3-4,7-8H2,1-2H3
• InChIKey: VGIOLZKOBUWNQQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate (CID 140635009) is [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate is CC(C)c1nn(-c2noc(C3CC4CCC(C3)N4)n2)c2c(F)ccc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is VGIOLZKOBUWNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3/c1-9(2)16-15-14(32-19(31)21(23,24)25)6-5-13(22)17(15)30(28-16)20-27-18(33-29-20)10-7-11-3-4-12(8-10)26-11/h5-6,9-12,26H,3-4,7-8H2,1-2H3.

What are the key properties of [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

[1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 467.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-3-yl]-7-fluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).