[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O6 — CID 155833114

About [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833114) has the molecular formula C21H26F6N6O6 and a molecular weight of 572.46 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833114
• Molecular Formula: C21H26F6N6O6
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.18
• IUPAC Name: [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCc1nnn2c1CN(C(=O)c1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6O2.2C2HF3O2/c1-21(2)10-11-25-13-15-16-12-22(8-3-9-23(16)20-19-15)17(24)14-4-6-18-7-5-14;2*3-2(4,5)1(6)7/h4-7H,3,8-13H2,1-2H3;2*(H,6,7)
• InChIKey: DMFPQGLFICTIHD-UHFFFAOYSA-N
• XLogP: 2.06
• 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	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155833114) is [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1nnn2c1CN(C(=O)c1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

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

What are the key properties of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).