pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O5 — CID 155859302

About pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859302) has the molecular formula C24H26F6N4O5 and a molecular weight of 564.48 g/mol. Its IUPAC name is pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155859302
• Molecular Formula: C24H26F6N4O5
• Molecular Weight: 564.48 g/mol
• Exact Mass: 564.18
• IUPAC Name: pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(Cc3ccccn3)CC2)C1
• InChI: InChI=1S/C20H24N4O.2C2HF3O2/c25-19(17-4-3-9-21-14-17)24-13-8-20(16-24)6-11-23(12-7-20)15-18-5-1-2-10-22-18;2*3-2(4,5)1(6)7/h1-5,9-10,14H,6-8,11-13,15-16H2;2*(H,6,7)
• InChIKey: VFEGYERSRDZUHP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155859302) is pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(Cc3ccccn3)CC2)C1.

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

The InChIKey is VFEGYERSRDZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.2C2HF3O2/c25-19(17-4-3-9-21-14-17)24-13-8-20(16-24)6-11-23(12-7-20)15-18-5-1-2-10-22-18;2*3-2(4,5)1(6)7/h1-5,9-10,14H,6-8,11-13,15-16H2;2*(H,6,7).

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

pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).