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

C21H26F6N6O6 — CID 118746146

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

2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746146) has the molecular formula C21H26F6N6O6 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746146
• Molecular Formula: C21H26F6N6O6
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6O2.2C2HF3O2/c1-21(2)10-16(24)23-8-13(17-15(9-23)19-20-22(17)3)11-25-12-14-6-4-5-7-18-14;2*3-2(4,5)1(6)7/h4-7,13H,8-12H2,1-3H3;2*(H,6,7)
• InChIKey: TXYFEOIKJMTWAH-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 150.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746146) is 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is TXYFEOIKJMTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.2C2HF3O2/c1-21(2)10-16(24)23-8-13(17-15(9-23)19-20-22(17)3)11-25-12-14-6-4-5-7-18-14;2*3-2(4,5)1(6)7/h4-7,13H,8-12H2,1-3H3;2*(H,6,7).

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

2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).