Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C₂₄H₃₀FN₅O₂ — CID 171850061

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

Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171850061) has the molecular formula C₂₄H₃₀FN₅O₂ and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171850061
• Molecular Formula: C₂₄H₃₀FN₅O₂
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.24
• IUPAC Name: ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@H](N3CCC(c4ncc(F)cc4-c4cnccn4)CC3)C2)C1
• InChI: InChI=1S/C24H30FN5O2/c1-2-32-23(31)30-15-24(16-30)6-3-19(12-24)29-9-4-17(5-10-29)22-20(11-18(25)13-28-22)21-14-26-7-8-27-21/h7-8,11,13-14,17,19H,2-6,9-10,12,15-16H2,1H3/t19-/m0/s1
• InChIKey: IJNCAAKCGJSFJB-IBGZPJMESA-N
• XLogP: 3.87
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171850061) is ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@H](N3CCC(c4ncc(F)cc4-c4cnccn4)CC3)C2)C1.

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

The InChIKey is IJNCAAKCGJSFJB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-2-32-23(31)30-15-24(16-30)6-3-19(12-24)29-9-4-17(5-10-29)22-20(11-18(25)13-28-22)21-14-26-7-8-27-21/h7-8,11,13-14,17,19H,2-6,9-10,12,15-16H2,1H3/t19-/m0/s1.

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

Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171850061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171850061 — identifiers, structure, computed properties (public domain)

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