7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N6O4 — CID 155823452

About 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823452) has the molecular formula C22H30F6N6O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823452
• Molecular Formula: C22H30F6N6O4
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.22
• IUPAC Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N6.2C2HF3O2/c1-21-13-16(11-20-21)14-23-8-5-18-19-12-17(24(18)10-9-23)15-22-6-3-2-4-7-22;2*3-2(4,5)1(6)7/h11-13H,2-10,14-15H2,1H3;2*(H,6,7)
• InChIKey: GNLNKDHSAPABJD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155823452) is 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is GNLNKDHSAPABJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.2C2HF3O2/c1-21-13-16(11-20-21)14-23-8-5-18-19-12-17(24(18)10-9-23)15-22-6-3-2-4-7-22;2*3-2(4,5)1(6)7/h11-13H,2-10,14-15H2,1H3;2*(H,6,7).

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

7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).