About 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile
4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile (PubChem CID 58335753) has the molecular formula C29H29FN6O2
and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile.
Molecular Properties
| Compound Name | 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile |
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| PubChem CID | 58335753 |
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| Molecular Formula | C29H29FN6O2 |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile |
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| SMILES | N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)cc1OCCN1CCOCC1 |
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| InChI | InChI=1S/C29H29FN6O2/c30-24-4-1-3-21(17-24)25-5-2-10-35(25)29-9-8-28-32-20-26(36(28)33-29)22-6-7-23(19-31)27(18-22)38-16-13-34-11-14-37-15-12-34/h1,3-4,6-9,17-18,20,25H,2,5,10-16H2 |
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| InChIKey | YCWCLWJBSZVFFK-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 78.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
The IUPAC name of 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile (CID 58335753) is 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile.
What is the SMILES notation for 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
The canonical SMILES for 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile is N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)cc1OCCN1CCOCC1.
What is the InChIKey of 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
The InChIKey is YCWCLWJBSZVFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c30-24-4-1-3-21(17-24)25-5-2-10-35(25)29-9-8-28-32-20-26(36(28)33-29)22-6-7-23(19-31)27(18-22)38-16-13-34-11-14-37-15-12-34/h1,3-4,6-9,17-18,20,25H,2,5,10-16H2.
What are the key properties of 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile has a molecular weight of 512.59 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile is sourced from PubChem (CID 58335753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).