About 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915077) has the molecular formula C32H26FN3O4
and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 52915077 |
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| Molecular Formula | C32H26FN3O4 |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | COc1c(F)cccc1-c1cccc(Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)n1 |
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| InChI | InChI=1S/C32H26FN3O4/c1-19-28(35-27-8-4-7-26(34-27)24-5-3-6-25(33)30(24)39-2)29(40-36-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)32(17-18-32)31(37)38/h3-16H,17-18H2,1-2H3,(H,34,35)(H,37,38) |
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| InChIKey | NVFZDMVDXJSEIM-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 97.48 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.58 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915077) is 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is COc1c(F)cccc1-c1cccc(Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NVFZDMVDXJSEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-19-28(35-27-8-4-7-26(34-27)24-5-3-6-25(33)30(24)39-2)29(40-36-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)32(17-18-32)31(37)38/h3-16H,17-18H2,1-2H3,(H,34,35)(H,37,38).
What are the key properties of 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[6-(3-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).