5F-Emb-pinaca

C₂₀H₂₈FN₃O₃ — CID 125181449

About 5F-Emb-pinaca

5F-Emb-pinaca (PubChem CID 125181449) has the molecular formula C₂₀H₂₈FN₃O₃ and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: 5F-Emb-pinaca
• PubChem CID: 125181449
• Molecular Formula: C₂₀H₂₈FN₃O₃
• Molecular Weight: 377.46 g/mol
• Exact Mass: 377.21
• IUPAC Name: ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
• InChI: InChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
• InChIKey: YWSYUMWEKPNAHT-KRWDZBQOSA-N
• XLogP: 3.49
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5F-Emb-pinaca?

The IUPAC name of 5F-Emb-pinaca (CID 125181449) is ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for 5F-Emb-pinaca?

The canonical SMILES for 5F-Emb-pinaca is CCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C.

What is the InChIKey of 5F-Emb-pinaca?

The InChIKey is YWSYUMWEKPNAHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1.

What are the key properties of 5F-Emb-pinaca?

5F-Emb-pinaca has a molecular weight of 377.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5F-Emb-pinaca is sourced from PubChem (CID 125181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125181449 — identifiers, structure, computed properties (public domain)

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