[1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate

C24H26F5N5O3 — CID 142719001

About [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate

[1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142719001) has the molecular formula C24H26F5N5O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142719001
• Molecular Formula: C24H26F5N5O3
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.20
• IUPAC Name: [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)c1nn(-c2noc(C3CCN(C4CCCC4)CC3)n2)c2c(F)c(F)cc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C24H26F5N5O3/c1-12(2)19-17-16(36-22(35)24(27,28)29)11-15(25)18(26)20(17)34(31-19)23-30-21(37-32-23)13-7-9-33(10-8-13)14-5-3-4-6-14/h11-14H,3-10H2,1-2H3
• InChIKey: DBDGXZVXMHSIAY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
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-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate (CID 142719001) is [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate is CC(C)c1nn(-c2noc(C3CCN(C4CCCC4)CC3)n2)c2c(F)c(F)cc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is DBDGXZVXMHSIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5O3/c1-12(2)19-17-16(36-22(35)24(27,28)29)11-15(25)18(26)20(17)34(31-19)23-30-21(37-32-23)13-7-9-33(10-8-13)14-5-3-4-6-14/h11-14H,3-10H2,1-2H3.

What are the key properties of [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate?

[1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 527.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(1-cyclopentylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6,7-difluoro-3-propan-2-ylindazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142719001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).