N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C32H42BrF3N8O3 — CID 68533708

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68533708) has the molecular formula C32H42BrF3N8O3 and a molecular weight of 723.64 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68533708
• Molecular Formula: C32H42BrF3N8O3
• Molecular Weight: 723.64 g/mol
• Exact Mass: 722.25
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)cc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H41BrN8O.C2HF3O2/c1-36-13-5-6-24(20-36)22-38-16-14-37(15-17-38)21-23-9-11-25(12-10-23)30(40)35-39(26-7-3-2-4-8-26)29-27(31)19-33-28(18-32)34-29;3-2(4,5)1(6)7/h9-12,19,24,26H,2-8,13-17,20-22H2,1H3,(H,35,40);(H,6,7)
• InChIKey: SCIRJPDNCNYFQM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68533708) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CN1CCCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)cc3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is SCIRJPDNCNYFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN8O.C2HF3O2/c1-36-13-5-6-24(20-36)22-38-16-14-37(15-17-38)21-23-9-11-25(12-10-23)30(40)35-39(26-7-3-2-4-8-26)29-27(31)19-33-28(18-32)34-29;3-2(4,5)1(6)7/h9-12,19,24,26H,2-8,13-17,20-22H2,1H3,(H,35,40);(H,6,7).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 723.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68533708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).