3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5 — CID 171706601

About 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171706601) has the molecular formula C23H24F6N4O5 and a molecular weight of 550.46 g/mol. Its IUPAC name is 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171706601
• Molecular Formula: C23H24F6N4O5
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3cccnc3)CC2)CC1c1ccncc1
• InChI: InChI=1S/C19H22N4O.2C2HF3O2/c24-18-17(16-3-8-20-9-4-16)12-19(22-18)5-10-23(11-6-19)14-15-2-1-7-21-13-15;2*3-2(4,5)1(6)7/h1-4,7-9,13,17H,5-6,10-12,14H2,(H,22,24);2*(H,6,7)
• InChIKey: WHHWKDLUCVFZDK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 171706601) is 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3cccnc3)CC2)CC1c1ccncc1.

What is the InChIKey of 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WHHWKDLUCVFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.2C2HF3O2/c24-18-17(16-3-8-20-9-4-16)12-19(22-18)5-10-23(11-6-19)14-15-2-1-7-21-13-15;2*3-2(4,5)1(6)7/h1-4,7-9,13,17H,5-6,10-12,14H2,(H,22,24);2*(H,6,7).

What are the key properties of 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171706601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).