About N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 130471935) has the molecular formula C29H24F3N7O2
and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
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| PubChem CID | 130471935 |
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| Molecular Formula | C29H24F3N7O2 |
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| Molecular Weight | 559.55 g/mol |
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| Exact Mass | 559.19 |
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| IUPAC Name | N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(-n3cnc([C@H](C)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C29H24F3N7O2/c1-17-5-6-19(10-25(17)38-28-34-9-7-24(37-28)20-4-3-8-33-14-20)27(41)36-22-11-21(29(30,31)32)12-23(13-22)39-15-26(18(2)40)35-16-39/h3-16,18,40H,1-2H3,(H,36,41)(H,34,37,38)/t18-/m0/s1 |
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| InChIKey | MQHNKYNEMYELHY-SFHVURJKSA-N |
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| XLogP | 6.10 |
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| TPSA | 117.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 559.55 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 130471935) is N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc([C@H](C)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is MQHNKYNEMYELHY-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-17-5-6-19(10-25(17)38-28-34-9-7-24(37-28)20-4-3-8-33-14-20)27(41)36-22-11-21(29(30,31)32)12-23(13-22)39-15-26(18(2)40)35-16-39/h3-16,18,40H,1-2H3,(H,36,41)(H,34,37,38)/t18-/m0/s1.
What are the key properties of N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 559.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 130471935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).