N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N6O4 — CID 155834356

About N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834356) has the molecular formula C19H26F6N6O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834356
• Molecular Formula: C19H26F6N6O4
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.19
• IUPAC Name: N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)Cc1cnc2n1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N6.2C2HF3O2/c1-18(2)12-14-9-16-15-4-5-20(6-7-21(14)15)11-13-8-17-19(3)10-13;2*3-2(4,5)1(6)7/h8-10H,4-7,11-12H2,1-3H3;2*(H,6,7)
• InChIKey: MDLFAEPHXHNKRE-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155834356) is N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)Cc1cnc2n1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MDLFAEPHXHNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6.2C2HF3O2/c1-18(2)12-14-9-16-15-4-5-20(6-7-21(14)15)11-13-8-17-19(3)10-13;2*3-2(4,5)1(6)7/h8-10H,4-7,11-12H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).