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

C23H29FN6O2 — CID 171849971

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

ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849971) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849971
• Molecular Formula: C23H29FN6O2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.23
• IUPAC Name: ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccncn4)CC3)C2)C1
• InChI: InChI=1S/C23H29FN6O2/c1-2-32-22(31)30-14-23(15-30)5-3-18(12-23)28-7-9-29(10-8-28)21-19(11-17(24)13-26-21)20-4-6-25-16-27-20/h4,6,11,13,16,18H,2-3,5,7-10,12,14-15H2,1H3/t18-/m1/s1
• InChIKey: LYBJFMRCSHPQJM-GOSISDBHSA-N
• XLogP: 2.81
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	2.81
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-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849971) is ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-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-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccncn4)CC3)C2)C1.

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

The InChIKey is LYBJFMRCSHPQJM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-2-32-22(31)30-14-23(15-30)5-3-18(12-23)28-7-9-29(10-8-28)21-19(11-17(24)13-26-21)20-4-6-25-16-27-20/h4,6,11,13,16,18H,2-3,5,7-10,12,14-15H2,1H3/t18-/m1/s1.

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

ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.81, 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-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).