8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H24F3N5O3 — CID 155838844

About 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155838844) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155838844
• Molecular Formula: C21H24F3N5O3
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.18
• IUPAC Name: 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cnc(N2CCC3(CC2)NC(=O)CC3c2ccncc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N5O.C2HF3O2/c1-2-14-12-21-18(22-13-14)24-9-5-19(6-10-24)16(11-17(25)23-19)15-3-7-20-8-4-15;3-2(4,5)1(6)7/h3-4,7-8,12-13,16H,2,5-6,9-11H2,1H3,(H,23,25);(H,6,7)
• InChIKey: NAVUWAJTQJDLMF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155838844) is 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)NC(=O)CC3c2ccncc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is NAVUWAJTQJDLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C2HF3O2/c1-2-14-12-21-18(22-13-14)24-9-5-19(6-10-24)16(11-17(25)23-19)15-3-7-20-8-4-15;3-2(4,5)1(6)7/h3-4,7-8,12-13,16H,2,5-6,9-11H2,1H3,(H,23,25);(H,6,7).

What are the key properties of 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).