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

C20H29F6N7O5 — CID 155831583

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

N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831583) has the molecular formula C20H29F6N7O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831583
• Molecular Formula: C20H29F6N7O5
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.21
• IUPAC Name: N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCc1nnn2c1CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N7O.2C2HF3O2/c1-20(2)7-8-24-13-15-16-12-22(5-4-6-23(16)19-18-15)11-14-9-17-21(3)10-14;2*3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;2*(H,6,7)
• InChIKey: SEMAWKLMQMELDB-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
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-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155831583) is N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1nnn2c1CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is SEMAWKLMQMELDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O.2C2HF3O2/c1-20(2)7-8-24-13-15-16-12-22(5-4-6-23(16)19-18-15)11-14-9-17-21(3)10-14;2*3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;2*(H,6,7).

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

N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).