ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C25H30FN7O2 — CID 171849603

About ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849603) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849603
• Molecular Formula: C25H30FN7O2
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.24
• IUPAC Name: ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccn5ncnc5c4)CC3)C2)C1
• InChI: InChI=1S/C25H30FN7O2/c1-2-35-24(34)32-15-25(16-32)5-3-20(13-25)30-7-9-31(10-8-30)23-21(12-19(26)14-27-23)18-4-6-33-22(11-18)28-17-29-33/h4,6,11-12,14,17,20H,2-3,5,7-10,13,15-16H2,1H3/t20-/m1/s1
• InChIKey: NIGRKWIVMNQJTE-HXUWFJFHSA-N
• XLogP: 3.06
• TPSA: 79.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849603) is ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccn5ncnc5c4)CC3)C2)C1.

What is the InChIKey of ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is NIGRKWIVMNQJTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-2-35-24(34)32-15-25(16-32)5-3-20(13-25)30-7-9-31(10-8-30)23-21(12-19(26)14-27-23)18-4-6-33-22(11-18)28-17-29-33/h4,6,11-12,14,17,20H,2-3,5,7-10,13,15-16H2,1H3/t20-/m1/s1.

What are the key properties of ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[5-fluoro-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).