About tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 44519017) has the molecular formula C30H34FN7O2
and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 44519017 |
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| Molecular Formula | C30H34FN7O2 |
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| Molecular Weight | 543.65 g/mol |
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| Exact Mass | 543.28 |
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| IUPAC Name | tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1 |
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| InChI | InChI=1S/C30H34FN7O2/c1-30(2,3)40-29(39)36-17-15-35(16-18-36)27-11-5-9-23(33-27)25-20-32-26-12-13-28(34-38(25)26)37-14-6-10-24(37)21-7-4-8-22(31)19-21/h4-5,7-9,11-13,19-20,24H,6,10,14-18H2,1-3H3 |
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| InChIKey | HVEMZZGSBFMDGD-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 79.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.65 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 44519017) is tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HVEMZZGSBFMDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-30(2,3)40-29(39)36-17-15-35(16-18-36)27-11-5-9-23(33-27)25-20-32-26-12-13-28(34-38(25)26)37-14-6-10-24(37)21-7-4-8-22(31)19-21/h4-5,7-9,11-13,19-20,24H,6,10,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 44519017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).