N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide

C20H27F3N8 — CID 143926444

About N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide

N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide (PubChem CID 143926444) has the molecular formula C20H27F3N8 and a molecular weight of 436.49 g/mol. Its IUPAC name is N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide
• PubChem CID: 143926444
• Molecular Formula: C20H27F3N8
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.23
• IUPAC Name: N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide
• SMILES: Cc1c(C/C(N)=N/N(C)C)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
• InChI: InChI=1S/C20H27F3N8/c1-13-14(2)19(27-26-16(13)11-17(24)28-29(3)4)31-9-7-30(8-10-31)18-6-5-15(12-25-18)20(21,22)23/h5-6,12H,7-11H2,1-4H3,(H2,24,28)
• InChIKey: NIUUPXCPZBYKTO-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 86.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide?

The IUPAC name of N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide (CID 143926444) is N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide.

What is the SMILES notation for N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide?

The canonical SMILES for N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide is Cc1c(C/C(N)=N/N(C)C)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C.

What is the InChIKey of N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide?

The InChIKey is NIUUPXCPZBYKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N8/c1-13-14(2)19(27-26-16(13)11-17(24)28-29(3)4)31-9-7-30(8-10-31)18-6-5-15(12-25-18)20(21,22)23/h5-6,12H,7-11H2,1-4H3,(H2,24,28).

What are the key properties of N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide?

N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide has a molecular weight of 436.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(dimethylamino)-2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]ethanimidamide is sourced from PubChem (CID 143926444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).