tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

C26H32FN7O4 — CID 177159611

About tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 177159611) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 177159611
• Molecular Formula: C26H32FN7O4
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.25
• IUPAC Name: tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: COc1cc2ncc(-c3nc(NC4CCCN(C(=O)OC(C)(C)C)C4)c(C#N)cc3F)n2nc1C(C)(C)O
• InChI: InChI=1S/C26H32FN7O4/c1-25(2,3)38-24(35)33-9-7-8-16(14-33)30-23-15(12-28)10-17(27)21(31-23)18-13-29-20-11-19(37-6)22(26(4,5)36)32-34(18)20/h10-11,13,16,36H,7-9,14H2,1-6H3,(H,30,31)
• InChIKey: QAVLIDQPEWJWJA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 137.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 177159611) is tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is COc1cc2ncc(-c3nc(NC4CCCN(C(=O)OC(C)(C)C)C4)c(C#N)cc3F)n2nc1C(C)(C)O.

What is the InChIKey of tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?

The InChIKey is QAVLIDQPEWJWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-25(2,3)38-24(35)33-9-7-8-16(14-33)30-23-15(12-28)10-17(27)21(31-23)18-13-29-20-11-19(37-6)22(26(4,5)36)32-34(18)20/h10-11,13,16,36H,7-9,14H2,1-6H3,(H,30,31).

What are the key properties of tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 525.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177159611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).