tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C23H26FN5O3 — CID 134477759

About tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 134477759) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 134477759
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• SMILES: C=C(F)/C=C/n1ncc2ccc(-c3noc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)cc21
• InChI: InChI=1S/C23H26FN5O3/c1-15(24)7-12-29-19-13-17(5-6-18(19)14-25-29)20-26-21(32-27-20)16-8-10-28(11-9-16)22(30)31-23(2,3)4/h5-7,12-14,16H,1,8-11H2,2-4H3/b12-7+
• InChIKey: RBWZPTJMFZKDKH-KPKJPENVSA-N
• XLogP: 5.15
• TPSA: 86.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 134477759) is tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is C=C(F)/C=C/n1ncc2ccc(-c3noc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)cc21.

What is the InChIKey of tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The InChIKey is RBWZPTJMFZKDKH-KPKJPENVSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-15(24)7-12-29-19-13-17(5-6-18(19)14-25-29)20-26-21(32-27-20)16-8-10-28(11-9-16)22(30)31-23(2,3)4/h5-7,12-14,16H,1,8-11H2,2-4H3/b12-7+.

What are the key properties of tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134477759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).