About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146555641) has the molecular formula C30H22F3N7O2
and a molecular weight of 569.55 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide |
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| PubChem CID | 146555641 |
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| Molecular Formula | C30H22F3N7O2 |
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| Molecular Weight | 569.55 g/mol |
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| Exact Mass | 569.18 |
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| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide |
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| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5cc[nH]c45)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C30H22F3N7O2/c1-17-3-4-20(28(41)37-22-12-21(30(31,32)33)13-23(14-22)40-15-18(2)36-16-40)11-25(17)42-29-26-24(7-10-35-26)38-27(39-29)19-5-8-34-9-6-19/h3-16,35H,1-2H3,(H,37,41) |
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| InChIKey | ITIYUBHMKBTFJX-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 110.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.55 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 146555641) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5cc[nH]c45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?
The InChIKey is ITIYUBHMKBTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N7O2/c1-17-3-4-20(28(41)37-22-12-21(30(31,32)33)13-23(14-22)40-15-18(2)36-16-40)11-25(17)42-29-26-24(7-10-35-26)38-27(39-29)19-5-8-34-9-6-19/h3-16,35H,1-2H3,(H,37,41).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 569.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146555641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).