4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

C29H28F3N7O2 — CID 123881371

About 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 123881371) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123881371
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)Oc1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1
• InChI: InChI=1S/C29H28F3N7O2/c1-19(2)41-27-8-7-26-35-17-23(39(26)37-27)6-3-20-9-10-34-25(15-20)36-28(40)21-4-5-22(24(16-21)29(30,31)32)18-38-13-11-33-12-14-38/h4-5,7-10,15-17,19,33H,11-14,18H2,1-2H3,(H,34,36,40)
• InChIKey: DOIOIHDMAQJAON-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 123881371) is 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is CC(C)Oc1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1.

What is the InChIKey of 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DOIOIHDMAQJAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-19(2)41-27-8-7-26-35-17-23(39(26)37-27)6-3-20-9-10-34-25(15-20)36-28(40)21-4-5-22(24(16-21)29(30,31)32)18-38-13-11-33-12-14-38/h4-5,7-10,15-17,19,33H,11-14,18H2,1-2H3,(H,34,36,40).

What are the key properties of 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123881371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).