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

C25H29FN6O2 — CID 171849628

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

ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849628) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849628
• Molecular Formula: C25H29FN6O2
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.23
• IUPAC Name: ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccc(C#N)nc4)CC3)C2)C1
• InChI: InChI=1S/C25H29FN6O2/c1-2-34-24(33)32-16-25(17-32)6-5-21(12-25)30-7-9-31(10-8-30)23-22(11-19(26)15-29-23)18-3-4-20(13-27)28-14-18/h3-4,11,14-15,21H,2,5-10,12,16-17H2,1H3/t21-/m1/s1
• InChIKey: YQGGILDQRVBPSS-OAQYLSRUSA-N
• XLogP: 3.29
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849628) is ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccc(C#N)nc4)CC3)C2)C1.

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

The InChIKey is YQGGILDQRVBPSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-2-34-24(33)32-16-25(17-32)6-5-21(12-25)30-7-9-31(10-8-30)23-22(11-19(26)15-29-23)18-3-4-20(13-27)28-14-18/h3-4,11,14-15,21H,2,5-10,12,16-17H2,1H3/t21-/m1/s1.

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

ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).