About 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile
2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile (PubChem CID 155349593) has the molecular formula C26H27F2N3O4
and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile |
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| PubChem CID | 155349593 |
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| Molecular Formula | C26H27F2N3O4 |
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| Molecular Weight | 483.52 g/mol |
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| Exact Mass | 483.20 |
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| IUPAC Name | 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile |
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| SMILES | COc1cc(-c2cnc3cc(C(C)(C#N)CO)ccn23)cc(OC(F)F)c1C(=O)CCCC1CC1 |
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| InChI | InChI=1S/C26H27F2N3O4/c1-26(14-29,15-32)18-8-9-31-19(13-30-23(31)12-18)17-10-21(34-2)24(22(11-17)35-25(27)28)20(33)5-3-4-16-6-7-16/h8-13,16,25,32H,3-7,15H2,1-2H3 |
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| InChIKey | SKPRLWBZUQZQIX-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 96.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.52 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile (CID 155349593) is 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile is COc1cc(-c2cnc3cc(C(C)(C#N)CO)ccn23)cc(OC(F)F)c1C(=O)CCCC1CC1.
What is the InChIKey of 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile?
The InChIKey is SKPRLWBZUQZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-26(14-29,15-32)18-8-9-31-19(13-30-23(31)12-18)17-10-21(34-2)24(22(11-17)35-25(27)28)20(33)5-3-4-16-6-7-16/h8-13,16,25,32H,3-7,15H2,1-2H3.
What are the key properties of 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile?
2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile has a molecular weight of 483.52 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 155349593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).