N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C29H27F3N8O2 — CID 162595890

About N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 162595890) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 162595890
• Molecular Formula: C29H27F3N8O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: CC(=O)N(C)c1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1
• InChI: InChI=1S/C29H27F3N8O2/c1-19(41)38(2)27-8-7-26-35-17-23(40(26)37-27)6-3-20-9-10-34-25(15-20)36-28(42)21-4-5-22(24(16-21)29(30,31)32)18-39-13-11-33-12-14-39/h4-5,7-10,15-17,33H,11-14,18H2,1-2H3,(H,34,36,42)
• InChIKey: PDGPGQRXEJCMNU-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	3.18
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 N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 162595890) is N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is CC(=O)N(C)c1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1.

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

The InChIKey is PDGPGQRXEJCMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-19(41)38(2)27-8-7-26-35-17-23(40(26)37-27)6-3-20-9-10-34-25(15-20)36-28(42)21-4-5-22(24(16-21)29(30,31)32)18-39-13-11-33-12-14-39/h4-5,7-10,15-17,33H,11-14,18H2,1-2H3,(H,34,36,42).

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

N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 576.58 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162595890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).