About 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51349162) has the molecular formula C32H26FN3O3
and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 51349162 |
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| Molecular Formula | C32H26FN3O3 |
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| Molecular Weight | 519.58 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(Cc2ccccc2F)n1 |
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| InChI | InChI=1S/C32H26FN3O3/c1-20-29(35-28-8-4-6-26(34-28)19-24-5-2-3-7-27(24)33)30(39-36-20)23-11-9-21(10-12-23)22-13-15-25(16-14-22)32(17-18-32)31(37)38/h2-16H,17-19H2,1H3,(H,34,35)(H,37,38) |
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| InChIKey | GCRDITGIYMEBIL-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 88.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.58 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51349162) is 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(Cc2ccccc2F)n1.
What is the InChIKey of 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GCRDITGIYMEBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-20-29(35-28-8-4-6-26(34-28)19-24-5-2-3-7-27(24)33)30(39-36-20)23-11-9-21(10-12-23)22-13-15-25(16-14-22)32(17-18-32)31(37)38/h2-16H,17-19H2,1H3,(H,34,35)(H,37,38).
What are the key properties of 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.58 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[6-[(2-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).