2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C20H24F6N6O6 — CID 155855049

About 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855049) has the molecular formula C20H24F6N6O6 and a molecular weight of 558.44 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155855049
• Molecular Formula: C20H24F6N6O6
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC(=O)N1CCn2c(COCc3cccnc3)nnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N6O2.2C2HF3O2/c1-20(2)10-16(23)21-6-7-22-14(9-21)18-19-15(22)12-24-11-13-4-3-5-17-8-13;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-12H2,1-2H3;2*(H,6,7)
• InChIKey: JUFKLDZMUKQNTC-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 150.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155855049) is 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCn2c(COCc3cccnc3)nnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JUFKLDZMUKQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.2C2HF3O2/c1-20(2)10-16(23)21-6-7-22-14(9-21)18-19-15(22)12-24-11-13-4-3-5-17-8-13;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-12H2,1-2H3;2*(H,6,7).

What are the key properties of 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).