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

C24H34F2N4O3 — CID 171092730

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

ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171092730) has the molecular formula C24H34F2N4O3 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171092730
• Molecular Formula: C24H34F2N4O3
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.26
• IUPAC Name: ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4cc(F)cnc4C4(F)CCOCC4)CC3)C2)C1
• InChI: InChI=1S/C24H34F2N4O3/c1-2-33-22(31)30-16-23(17-30)4-3-19(14-23)28-7-9-29(10-8-28)20-13-18(25)15-27-21(20)24(26)5-11-32-12-6-24/h13,15,19H,2-12,14,16-17H2,1H3
• InChIKey: MYZDSSQFKNCVQG-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171092730) is ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4cc(F)cnc4C4(F)CCOCC4)CC3)C2)C1.

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

The InChIKey is MYZDSSQFKNCVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N4O3/c1-2-33-22(31)30-16-23(17-30)4-3-19(14-23)28-7-9-29(10-8-28)20-13-18(25)15-27-21(20)24(26)5-11-32-12-6-24/h13,15,19H,2-12,14,16-17H2,1H3.

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

ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171092730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).