About ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate
ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate (PubChem CID 118393238) has the molecular formula C27H23F4N5O4
and a molecular weight of 557.50 g/mol. Its IUPAC name is ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate |
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| PubChem CID | 118393238 |
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| Molecular Formula | C27H23F4N5O4 |
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| Molecular Weight | 557.50 g/mol |
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| Exact Mass | 557.17 |
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| IUPAC Name | ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate |
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| SMILES | CCOC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1 |
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| InChI | InChI=1S/C27H23F4N5O4/c1-3-40-24(38)12-23-32-13-22(25(34-23)16-7-5-4-6-15(16)14-37)33-26(39)18-10-17(21-8-9-36(2)35-21)19(11-20(18)28)27(29,30)31/h4-11,13,37H,3,12,14H2,1-2H3,(H,33,39) |
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| InChIKey | BNMNCLVHNYNBGD-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 119.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 557.50 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate (CID 118393238) is ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate is CCOC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1.
What is the InChIKey of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate?
The InChIKey is BNMNCLVHNYNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4/c1-3-40-24(38)12-23-32-13-22(25(34-23)16-7-5-4-6-15(16)14-37)33-26(39)18-10-17(21-8-9-36(2)35-21)19(11-20(18)28)27(29,30)31/h4-11,13,37H,3,12,14H2,1-2H3,(H,33,39).
What are the key properties of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate?
ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate has a molecular weight of 557.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 118393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).