8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N6O4 — CID 155853714

About 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853714) has the molecular formula C21H28F6N6O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853714
• Molecular Formula: C21H28F6N6O4
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.21
• IUPAC Name: 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2Cc3nccn3CC(CN3CCCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N6.2C2HF3O2/c1-20-9-15(8-19-20)10-22-12-16(11-21-5-2-3-6-21)13-23-7-4-18-17(23)14-22;2*3-2(4,5)1(6)7/h4,7-9,16H,2-3,5-6,10-14H2,1H3;2*(H,6,7)
• InChIKey: PQKOZUMKGMRTPW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155853714) is 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2Cc3nccn3CC(CN3CCCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PQKOZUMKGMRTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.2C2HF3O2/c1-20-9-15(8-19-20)10-22-12-16(11-21-5-2-3-6-21)13-23-7-4-18-17(23)14-22;2*3-2(4,5)1(6)7/h4,7-9,16H,2-3,5-6,10-14H2,1H3;2*(H,6,7).

What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).