Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C₂₄H₂₉F₂N₅O₂ — CID 171849711

About Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849711) has the molecular formula C₂₄H₂₉F₂N₅O₂ and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849711
• Molecular Formula: C₂₄H₂₉F₂N₅O₂
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cccnc4F)CC3)C2)C1
• InChI: InChI=1S/C24H29F2N5O2/c1-2-33-23(32)31-15-24(16-31)6-5-18(13-24)29-8-10-30(11-9-29)22-20(12-17(25)14-28-22)19-4-3-7-27-21(19)26/h3-4,7,12,14,18H,2,5-6,8-11,13,15-16H2,1H3/t18-/m1/s1
• InChIKey: HXNXUCQXTPQEAQ-GOSISDBHSA-N
• XLogP: 3.55
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849711) is ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cccnc4F)CC3)C2)C1.

What is the InChIKey of Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is HXNXUCQXTPQEAQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-2-33-23(32)31-15-24(16-31)6-5-18(13-24)29-8-10-30(11-9-29)22-20(12-17(25)14-28-22)19-4-3-7-27-21(19)26/h3-4,7,12,14,18H,2,5-6,8-11,13,15-16H2,1H3/t18-/m1/s1.

What are the key properties of Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171849711 — identifiers, structure, computed properties (public domain)

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