About methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate
methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate (PubChem CID 118063580) has the molecular formula C29H24F3N3O5
and a molecular weight of 551.52 g/mol. Its IUPAC name is methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate.
Molecular Properties
| Compound Name | methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate |
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| PubChem CID | 118063580 |
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| Molecular Formula | C29H24F3N3O5 |
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| Molecular Weight | 551.52 g/mol |
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| Exact Mass | 551.17 |
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| IUPAC Name | methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate |
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| SMILES | COC(=O)c1ccc(OCCN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(F)cc2-3)c(F)c1 |
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| InChI | InChI=1S/C29H24F3N3O5/c1-34-27-20-14-19(30)8-10-24(20)40-16-21(27)26(33-34)28(36)35(15-18-5-3-4-6-22(18)31)11-12-39-25-9-7-17(13-23(25)32)29(37)38-2/h3-10,13-14H,11-12,15-16H2,1-2H3 |
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| InChIKey | NFJMWUZYFIKVGC-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 82.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.52 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate?
The IUPAC name of methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate (CID 118063580) is methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate is COC(=O)c1ccc(OCCN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(F)cc2-3)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate?
The InChIKey is NFJMWUZYFIKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c1-34-27-20-14-19(30)8-10-24(20)40-16-21(27)26(33-34)28(36)35(15-18-5-3-4-6-22(18)31)11-12-39-25-9-7-17(13-23(25)32)29(37)38-2/h3-10,13-14H,11-12,15-16H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate?
methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate has a molecular weight of 551.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate is sourced from PubChem (CID 118063580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).