About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393360) has the molecular formula C27H22F4N6O2
and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118393360 |
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| Molecular Formula | C27H22F4N6O2 |
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| Molecular Weight | 538.51 g/mol |
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| Exact Mass | 538.17 |
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| IUPAC Name | 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide |
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| SMILES | Cn1ccc(-c2cc(C(=O)Nc3cnc(CC4CCNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C27H22F4N6O2/c1-37-10-8-21(36-37)17-12-18(20(28)13-19(17)27(29,30)31)26(39)34-22-14-33-23(11-16-7-9-32-25(16)38)35-24(22)15-5-3-2-4-6-15/h2-6,8,10,12-14,16H,7,9,11H2,1H3,(H,32,38)(H,34,39) |
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| InChIKey | BZDRUKCAUSOFKU-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 101.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 538.51 |
| LogP ≤ 5 | 4.63 |
| 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-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393360) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC4CCNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BZDRUKCAUSOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-37-10-8-21(36-37)17-12-18(20(28)13-19(17)27(29,30)31)26(39)34-22-14-33-23(11-16-7-9-32-25(16)38)35-24(22)15-5-3-2-4-6-15/h2-6,8,10,12-14,16H,7,9,11H2,1H3,(H,32,38)(H,34,39).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxopyrrolidin-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).