tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H28F3N9O2 — CID 134565114

About tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 134565114) has the molecular formula C27H28F3N9O2 and a molecular weight of 567.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 134565114
• Molecular Formula: C27H28F3N9O2
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.23
• IUPAC Name: tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(C(F)(F)F)nn56)c4c3)cn2)CC1
• InChI: InChI=1S/C27H28F3N9O2/c1-26(2,3)41-25(40)36-8-6-19(7-9-36)37-15-18(12-33-37)17-10-22-21(31-11-17)14-34-38(22)16-20-13-32-24-5-4-23(27(28,29)30)35-39(20)24/h4-5,10-15,19H,6-9,16H2,1-3H3
• InChIKey: ATLQNDOYCVZALG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 108.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 134565114) is tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(C(F)(F)F)nn56)c4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ATLQNDOYCVZALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2/c1-26(2,3)41-25(40)36-8-6-19(7-9-36)37-15-18(12-33-37)17-10-22-21(31-11-17)14-34-38(22)16-20-13-32-24-5-4-23(27(28,29)30)35-39(20)24/h4-5,10-15,19H,6-9,16H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 567.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).