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]pyrrolidine-1-carboxylate

C27H27FN8O2 — CID 164537215

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]pyrrolidine-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]pyrrolidine-1-carboxylate (PubChem CID 164537215) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 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]pyrrolidine-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]pyrrolidine-1-carboxylate
• PubChem CID: 164537215
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• 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]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4ccc(-c5cnn6ccccc56)nn34)n2)[C@@H](F)C1
• InChI: InChI=1S/C27H27FN8O2/c1-27(2,3)38-26(37)34-15-18(28)21(16-34)32-24-9-6-7-20(31-24)23-14-29-25-11-10-19(33-36(23)25)17-13-30-35-12-5-4-8-22(17)35/h4-14,18,21H,15-16H2,1-3H3,(H,31,32)/t18-,21-/m0/s1
• InChIKey: XPARIQJPHVUZSB-RXVVDRJESA-N
• XLogP: 4.48
• TPSA: 101.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.48
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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 164537215) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[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]pyrrolidine-1-carboxylate?

The InChIKey is XPARIQJPHVUZSB-RXVVDRJESA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-27(2,3)38-26(37)34-15-18(28)21(16-34)32-24-9-6-7-20(31-24)23-14-29-25-11-10-19(33-36(23)25)17-13-30-35-12-5-4-8-22(17)35/h4-14,18,21H,15-16H2,1-3H3,(H,31,32)/t18-,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]pyrrolidine-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]pyrrolidine-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.48, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164537215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).