tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate

C39H46F3N7O3 — CID 163276209

About tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate

tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate (PubChem CID 163276209) has the molecular formula C39H46F3N7O3 and a molecular weight of 717.84 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
• PubChem CID: 163276209
• Molecular Formula: C39H46F3N7O3
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.36
• IUPAC Name: tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCCCNC(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C39H46F3N7O3/c1-28-11-12-30(24-29(28)14-16-33-26-44-35-10-9-18-45-49(33)35)36(50)46-32-15-13-31(34(25-32)39(40,41)42)27-48-22-20-47(21-23-48)19-8-6-5-7-17-43-37(51)52-38(2,3)4/h9-13,15,18,24-26H,5-8,17,19-23,27H2,1-4H3,(H,43,51)(H,46,50)
• InChIKey: ABADCTGASGWNAU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate (CID 163276209) is tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCCCNC(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate?

The InChIKey is ABADCTGASGWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N7O3/c1-28-11-12-30(24-29(28)14-16-33-26-44-35-10-9-18-45-49(33)35)36(50)46-32-15-13-31(34(25-32)39(40,41)42)27-48-22-20-47(21-23-48)19-8-6-5-7-17-43-37(51)52-38(2,3)4/h9-13,15,18,24-26H,5-8,17,19-23,27H2,1-4H3,(H,43,51)(H,46,50).

What are the key properties of tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate?

tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate has a molecular weight of 717.84 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate is sourced from PubChem (CID 163276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).