About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393402) has the molecular formula C25H19F4N9O
and a molecular weight of 537.48 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118393402 |
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| Molecular Formula | C25H19F4N9O |
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| Molecular Weight | 537.48 g/mol |
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| Exact Mass | 537.16 |
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| IUPAC Name | 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide |
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| SMILES | Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4nnnn4C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C25H19F4N9O/c1-37-9-8-19(34-37)15-10-16(18(26)11-17(15)25(27,28)29)24(39)31-20-13-30-21(12-22-33-35-36-38(22)2)32-23(20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,31,39) |
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| InChIKey | BBKOOEODFKDMRC-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 116.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 |
|---|
| MW ≤ 500 | 537.48 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393402) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4nnnn4C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BBKOOEODFKDMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N9O/c1-37-9-8-19(34-37)15-10-16(18(26)11-17(15)25(27,28)29)24(39)31-20-13-30-21(12-22-33-35-36-38(22)2)32-23(20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,31,39).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 537.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).