About methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (PubChem CID 58917209) has the molecular formula C24H18ClF3N6O4
and a molecular weight of 546.89 g/mol. Its IUPAC name is methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate |
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| PubChem CID | 58917209 |
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| Molecular Formula | C24H18ClF3N6O4 |
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| Molecular Weight | 546.89 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate |
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| SMILES | COC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1 |
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| InChI | InChI=1S/C24H18ClF3N6O4/c1-37-22(35)12-34-8-7-19(33-34)20-11-21(30-13-29-20)38-16-4-2-3-14(9-16)31-23(36)32-15-5-6-18(25)17(10-15)24(26,27)28/h2-11,13H,12H2,1H3,(H2,31,32,36) |
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| InChIKey | YNKZXSPMVVPXKI-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 120.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.89 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (CID 58917209) is methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is COC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1.
What is the InChIKey of methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The InChIKey is YNKZXSPMVVPXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O4/c1-37-22(35)12-34-8-7-19(33-34)20-11-21(30-13-29-20)38-16-4-2-3-14(9-16)31-23(36)32-15-5-6-18(25)17(10-15)24(26,27)28/h2-11,13H,12H2,1H3,(H2,31,32,36).
What are the key properties of methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate has a molecular weight of 546.89 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 58917209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).