About N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393576) has the molecular formula C26H23F4N7O2
and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118393576 |
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| Molecular Formula | C26H23F4N7O2 |
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| Molecular Weight | 541.51 g/mol |
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| Exact Mass | 541.18 |
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| IUPAC Name | N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| SMILES | C[C@@H](N)C(=O)NCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1 |
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| InChI | InChI=1S/C26H23F4N7O2/c1-14(31)24(38)33-13-22-32-12-21(23(35-22)15-6-4-3-5-7-15)34-25(39)17-10-16(20-8-9-37(2)36-20)18(11-19(17)27)26(28,29)30/h3-12,14H,13,31H2,1-2H3,(H,33,38)(H,34,39)/t14-/m1/s1 |
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| InChIKey | IYSFURZIXDLSMH-CQSZACIVSA-N |
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| XLogP | 3.92 |
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| TPSA | 127.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.51 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393576) is N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is C[C@@H](N)C(=O)NCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is IYSFURZIXDLSMH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-14(31)24(38)33-13-22-32-12-21(23(35-22)15-6-4-3-5-7-15)34-25(39)17-10-16(20-8-9-37(2)36-20)18(11-19(17)27)26(28,29)30/h3-12,14H,13,31H2,1-2H3,(H,33,38)(H,34,39)/t14-/m1/s1.
What are the key properties of N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 541.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2R)-2-aminopropanoyl]amino]methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).