About 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 122609181) has the molecular formula C29H23F4N5O2
and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide |
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| PubChem CID | 122609181 |
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| Molecular Formula | C29H23F4N5O2 |
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| Molecular Weight | 549.53 g/mol |
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| Exact Mass | 549.18 |
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| IUPAC Name | 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccccc1-c1ccn2c(C(C)(C)O)cnc2c1NC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F |
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| InChI | InChI=1S/C29H23F4N5O2/c1-16-7-4-5-8-17(16)18-9-12-38-23(28(2,3)40)15-36-26(38)24(18)37-27(39)20-13-19(25-34-10-6-11-35-25)21(14-22(20)30)29(31,32)33/h4-15,40H,1-3H3,(H,37,39) |
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| InChIKey | JHUAYGIFGGLHNC-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 92.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 549.53 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 122609181) is 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is Cc1ccccc1-c1ccn2c(C(C)(C)O)cnc2c1NC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is JHUAYGIFGGLHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O2/c1-16-7-4-5-8-17(16)18-9-12-38-23(28(2,3)40)15-36-26(38)24(18)37-27(39)20-13-19(25-34-10-6-11-35-25)21(14-22(20)30)29(31,32)33/h4-15,40H,1-3H3,(H,37,39).
What are the key properties of 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 549.53 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122609181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).