N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H29F9N6O7 — CID 155854172

About N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155854172) has the molecular formula C23H29F9N6O7 and a molecular weight of 672.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854172
• Molecular Formula: C23H29F9N6O7
• Molecular Weight: 672.50 g/mol
• Exact Mass: 672.20
• IUPAC Name: N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCc1nnn2c1CN(Cc1ccccn1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)10-11-24-14-16-17-13-22(8-5-9-23(17)20-19-16)12-15-6-3-4-7-18-15;3*3-2(4,5)1(6)7/h3-4,6-7H,5,8-14H2,1-2H3;3*(H,6,7)
• InChIKey: UVJHEVRTMWDRSV-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 171.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155854172) is N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1nnn2c1CN(Cc1ccccn1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UVJHEVRTMWDRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)10-11-24-14-16-17-13-22(8-5-9-23(17)20-19-16)12-15-6-3-4-7-18-15;3*3-2(4,5)1(6)7/h3-4,6-7H,5,8-14H2,1-2H3;3*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).