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

C23H31FN6O2 — CID 171092429

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

ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171092429) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171092429
• Molecular Formula: C23H31FN6O2
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.25
• IUPAC Name: ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCC(c4cc(F)cnc4-n4cc(C)nn4)CC3)C2)C1
• InChI: InChI=1S/C23H31FN6O2/c1-3-32-22(31)29-14-23(15-29)7-4-19(11-23)28-8-5-17(6-9-28)20-10-18(24)12-25-21(20)30-13-16(2)26-27-30/h10,12-13,17,19H,3-9,11,14-15H2,1-2H3
• InChIKey: QONYFHPNBFKMTK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171092429) is ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCC(c4cc(F)cnc4-n4cc(C)nn4)CC3)C2)C1.

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

The InChIKey is QONYFHPNBFKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-3-32-22(31)29-14-23(15-29)7-4-19(11-23)28-8-5-17(6-9-28)20-10-18(24)12-25-21(20)30-13-16(2)26-27-30/h10,12-13,17,19H,3-9,11,14-15H2,1-2H3.

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

ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171092429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).