8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O5 — CID 171696960

About 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696960) has the molecular formula C24H29F6N3O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696960
• Molecular Formula: C24H29F6N3O5
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.20
• IUPAC Name: 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CC2)CCN(Cc2cccnc2)C3)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O.2C2HF3O2/c1-17-4-5-19(24-17)15-22-10-6-20(7-11-22)8-12-23(16-20)14-18-3-2-9-21-13-18;2*3-2(4,5)1(6)7/h2-5,9,13H,6-8,10-12,14-16H2,1H3;2*(H,6,7)
• InChIKey: CEVYUUZIWJOTCM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171696960) is 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CCN(Cc2cccnc2)C3)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CEVYUUZIWJOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.2C2HF3O2/c1-17-4-5-19(24-17)15-22-10-6-20(7-11-22)8-12-23(16-20)14-18-3-2-9-21-13-18;2*3-2(4,5)1(6)7/h2-5,9,13H,6-8,10-12,14-16H2,1H3;2*(H,6,7).

What are the key properties of 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).