About methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate
methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate (PubChem CID 67527997) has the molecular formula C30H31F3N4O4
and a molecular weight of 568.60 g/mol. Its IUPAC name is methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate |
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| PubChem CID | 67527997 |
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| Molecular Formula | C30H31F3N4O4 |
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| Molecular Weight | 568.60 g/mol |
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| Exact Mass | 568.23 |
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| IUPAC Name | methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate |
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| SMILES | COC(=O)c1cccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)c1 |
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| InChI | InChI=1S/C30H31F3N4O4/c1-19(2)23-16-34-37(25-11-6-7-12-27(25)41-30(31,32)33)26(23)18-40-28-14-13-24(20(3)35-28)36(4)17-21-9-8-10-22(15-21)29(38)39-5/h6-16,19H,17-18H2,1-5H3 |
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| InChIKey | PMRQTVRYDUKICZ-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 78.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 568.60 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate (CID 67527997) is methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate is COC(=O)c1cccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)c1.
What is the InChIKey of methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate?
The InChIKey is PMRQTVRYDUKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-19(2)23-16-34-37(25-11-6-7-12-27(25)41-30(31,32)33)26(23)18-40-28-14-13-24(20(3)35-28)36(4)17-21-9-8-10-22(15-21)29(38)39-5/h6-16,19H,17-18H2,1-5H3.
What are the key properties of methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate?
methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate has a molecular weight of 568.60 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoate is sourced from PubChem (CID 67527997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).