4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile

C59H62ClF2N13O2 — CID 162608026

About 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile

4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile (PubChem CID 162608026) has the molecular formula C59H62ClF2N13O2 and a molecular weight of 1058.68 g/mol. Its IUPAC name is 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile
• PubChem CID: 162608026
• Molecular Formula: C59H62ClF2N13O2
• Molecular Weight: 1058.68 g/mol
• Exact Mass: 1057.48
• IUPAC Name: 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cccnn3)CC2)cc1CN1CCN(c2nc(-c3ccc(C#N)c(N4CCN(C(=O)c5cc(C(F)(F)N6CCN(c7ccccc7C#N)CC6)c(C)cc5C)CC4)c3)ccc2Cl)CC1
• InChI: InChI=1S/C59H62ClF2N13O2/c1-40-32-41(2)48(57(76)74-26-22-71(23-27-74)55-10-7-15-65-67-55)34-47(40)39-68-16-18-72(19-17-68)56-51(60)13-14-52(66-56)44-11-12-46(38-64)54(35-44)70-20-24-73(25-21-70)58(77)49-36-50(43(4)33-42(49)3)59(61,62)75-30-28-69(29-31-75)53-9-6-5-8-45(53)37-63/h5-15,32-36H,16-31,39H2,1-4H3
• InChIKey: GIHWRJBIZHBUAA-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 146.31 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.68
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile (CID 162608026) is 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cccnn3)CC2)cc1CN1CCN(c2nc(-c3ccc(C#N)c(N4CCN(C(=O)c5cc(C(F)(F)N6CCN(c7ccccc7C#N)CC6)c(C)cc5C)CC4)c3)ccc2Cl)CC1.

What is the InChIKey of 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile?

The InChIKey is GIHWRJBIZHBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62ClF2N13O2/c1-40-32-41(2)48(57(76)74-26-22-71(23-27-74)55-10-7-15-65-67-55)34-47(40)39-68-16-18-72(19-17-68)56-51(60)13-14-52(66-56)44-11-12-46(38-64)54(35-44)70-20-24-73(25-21-70)58(77)49-36-50(43(4)33-42(49)3)59(61,62)75-30-28-69(29-31-75)53-9-6-5-8-45(53)37-63/h5-15,32-36H,16-31,39H2,1-4H3.

What are the key properties of 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile?

4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 1058.68 g/mol, XLogP of 8.29, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-6-[4-[[2,4-dimethyl-5-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]-difluoromethyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 162608026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).