About 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid
3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 123212181) has the molecular formula C30H23F2N5O5
and a molecular weight of 571.54 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid |
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| PubChem CID | 123212181 |
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| Molecular Formula | C30H23F2N5O5 |
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| Molecular Weight | 571.54 g/mol |
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| Exact Mass | 571.17 |
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| IUPAC Name | 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid |
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| SMILES | Cc1nnn(-c2ccc(-c3cc(F)c(Oc4cccnc4C(=O)O)c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1 |
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| InChI | InChI=1S/C30H23F2N5O5/c1-17-28(34-30(40)41-18(2)19-7-4-3-5-8-19)37(36-35-17)22-12-10-20(11-13-22)21-15-23(31)27(24(32)16-21)42-25-9-6-14-33-26(25)29(38)39/h3-16,18H,1-2H3,(H,34,40)(H,38,39) |
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| InChIKey | JFOWYUYTNVNPJB-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 128.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 571.54 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid (CID 123212181) is 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid is Cc1nnn(-c2ccc(-c3cc(F)c(Oc4cccnc4C(=O)O)c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is JFOWYUYTNVNPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O5/c1-17-28(34-30(40)41-18(2)19-7-4-3-5-8-19)37(36-35-17)22-12-10-20(11-13-22)21-15-23(31)27(24(32)16-21)42-25-9-6-14-33-26(25)29(38)39/h3-16,18H,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid?
3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 571.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 123212181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).