About N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724933) has the molecular formula C30H25F3N6O2
and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 72724933 |
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| Molecular Formula | C30H25F3N6O2 |
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| Molecular Weight | 558.56 g/mol |
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| Exact Mass | 558.20 |
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| IUPAC Name | N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1ccc(-c2cnn(C)c2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
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| InChI | InChI=1S/C30H25F3N6O2/c1-18-4-5-22(23-16-35-39(3)17-23)14-26(18)37-28(40)21-6-10-24(11-7-21)36-29-34-15-19(2)27(38-29)20-8-12-25(13-9-20)41-30(31,32)33/h4-17H,1-3H3,(H,37,40)(H,34,36,38) |
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| InChIKey | NJEAXSBRSXUZLY-UHFFFAOYSA-N |
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| XLogP | 7.06 |
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| TPSA | 93.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.56 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724933) is N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(-c2cnn(C)c2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is NJEAXSBRSXUZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-18-4-5-22(23-16-35-39(3)17-23)14-26(18)37-28(40)21-6-10-24(11-7-21)36-29-34-15-19(2)27(38-29)20-8-12-25(13-9-20)41-30(31,32)33/h4-17H,1-3H3,(H,37,40)(H,34,36,38).
What are the key properties of N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 558.56 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).