About 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid
4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid (PubChem CID 118063558) has the molecular formula C28H23F3N4O4
and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid.
Molecular Properties
| Compound Name | 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid |
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| PubChem CID | 118063558 |
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| Molecular Formula | C28H23F3N4O4 |
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| Molecular Weight | 536.51 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid |
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| SMILES | Cn1nc(C(=O)N(CCNc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2 |
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| InChI | InChI=1S/C28H23F3N4O4/c1-34-26-20-13-19(30)6-8-24(20)39-15-21(26)25(33-34)27(36)35(14-16-3-2-4-18(29)11-16)10-9-32-23-12-17(28(37)38)5-7-22(23)31/h2-8,11-13,32H,9-10,14-15H2,1H3,(H,37,38) |
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| InChIKey | YMOMNUUERLHSSV-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.51 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid (CID 118063558) is 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid is Cn1nc(C(=O)N(CCNc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2.
What is the InChIKey of 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid?
The InChIKey is YMOMNUUERLHSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c1-34-26-20-13-19(30)6-8-24(20)39-15-21(26)25(33-34)27(36)35(14-16-3-2-4-18(29)11-16)10-9-32-23-12-17(28(37)38)5-7-22(23)31/h2-8,11-13,32H,9-10,14-15H2,1H3,(H,37,38).
What are the key properties of 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid?
4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid has a molecular weight of 536.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid is sourced from PubChem (CID 118063558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).