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

C₂₅H₃₁F₂N₅O₃ — CID 171092618

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

Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171092618) has the molecular formula C₂₅H₃₁F₂N₅O₃ and a molecular weight of 487.55 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171092618
• Molecular Formula: C₂₅H₃₁F₂N₅O₃
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.24
• IUPAC Name: ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccnc(OC)c4F)CC3)C2)C1
• InChI: InChI=1S/C25H31F2N5O3/c1-3-35-24(33)32-15-25(16-32)6-4-18(13-25)30-8-10-31(11-9-30)20-12-17(26)14-29-22(20)19-5-7-28-23(34-2)21(19)27/h5,7,12,14,18H,3-4,6,8-11,13,15-16H2,1-2H3/t18-/m1/s1
• InChIKey: SJOQYKYMEXDEDX-GOSISDBHSA-N
• XLogP: 3.56
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171092618) is ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccnc(OC)c4F)CC3)C2)C1.

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

The InChIKey is SJOQYKYMEXDEDX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-3-35-24(33)32-15-25(16-32)6-4-18(13-25)30-8-10-31(11-9-30)20-12-17(26)14-29-22(20)19-5-7-28-23(34-2)21(19)27/h5,7,12,14,18H,3-4,6,8-11,13,15-16H2,1-2H3/t18-/m1/s1.

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

Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171092618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171092618 — identifiers, structure, computed properties (public domain)

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