N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H29F6N7O4 — CID 155846300

About N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846300) has the molecular formula C20H29F6N7O4 and a molecular weight of 545.49 g/mol. Its IUPAC name is N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846300
• Molecular Formula: C20H29F6N7O4
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)Cc1nnc2n1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N7.2C2HF3O2/c1-13(2)20(3)12-16-19-18-15-5-6-22(7-8-23(15)16)11-14-9-17-21(4)10-14;2*3-2(4,5)1(6)7/h9-10,13H,5-8,11-12H2,1-4H3;2*(H,6,7)
• InChIKey: RSKHZTLQSZUTRD-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155846300) is N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)Cc1nnc2n1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RSKHZTLQSZUTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7.2C2HF3O2/c1-13(2)20(3)12-16-19-18-15-5-6-22(7-8-23(15)16)11-14-9-17-21(4)10-14;2*3-2(4,5)1(6)7/h9-10,13H,5-8,11-12H2,1-4H3;2*(H,6,7).

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

N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).