tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate

C28H29FN8O2 — CID 164537066

About tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 164537066) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 164537066
• Molecular Formula: C28H29FN8O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.24
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Nc2cccc(-c3cnc4ccc(-c5cnn6ccccc56)nn34)n2)[C@@H](F)C1
• InChI: InChI=1S/C28H29FN8O2/c1-28(2,3)39-27(38)35-14-12-21(19(29)17-35)32-25-9-6-7-22(33-25)24-16-30-26-11-10-20(34-37(24)26)18-15-31-36-13-5-4-8-23(18)36/h4-11,13,15-16,19,21H,12,14,17H2,1-3H3,(H,32,33)/t19-,21-/m0/s1
• InChIKey: AAAXGOLPYJSGRA-FPOVZHCZSA-N
• XLogP: 4.87
• TPSA: 101.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 164537066) is tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2cccc(-c3cnc4ccc(-c5cnn6ccccc56)nn34)n2)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The InChIKey is AAAXGOLPYJSGRA-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-28(2,3)39-27(38)35-14-12-21(19(29)17-35)32-25-9-6-7-22(33-25)24-16-30-26-11-10-20(34-37(24)26)18-15-31-36-13-5-4-8-23(18)36/h4-11,13,15-16,19,21H,12,14,17H2,1-3H3,(H,32,33)/t19-,21-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-pyrazolo[1,5-a]pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 164537066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).