8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O6 — CID 155848726

About 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848726) has the molecular formula C24H27F6N3O6 and a molecular weight of 567.48 g/mol. Its IUPAC name is 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848726
• Molecular Formula: C24H27F6N3O6
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.18
• IUPAC Name: 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CCC(=O)N3Cc3cccnc3)CC2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N3O2.2C2HF3O2/c1-16-4-5-18(25-16)15-22-11-8-20(9-12-22)7-6-19(24)23(20)14-17-3-2-10-21-13-17;2*3-2(4,5)1(6)7/h2-5,10,13H,6-9,11-12,14-15H2,1H3;2*(H,6,7)
• InChIKey: GISRLNDGANURQJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	4.41
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]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155848726) is 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CCC(=O)N3Cc3cccnc3)CC2)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]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GISRLNDGANURQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2C2HF3O2/c1-16-4-5-18(25-16)15-22-11-8-20(9-12-22)7-6-19(24)23(20)14-17-3-2-10-21-13-17;2*3-2(4,5)1(6)7/h2-5,10,13H,6-9,11-12,14-15H2,1H3;2*(H,6,7).

What are the key properties of 8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.48 g/mol, XLogP of 4.41, 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]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).