About 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915428) has the molecular formula C31H23ClFN3O3
and a molecular weight of 539.99 g/mol. Its IUPAC name is 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 52915428 |
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| Molecular Formula | C31H23ClFN3O3 |
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| Molecular Weight | 539.99 g/mol |
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| Exact Mass | 539.14 |
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| IUPAC Name | 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-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)c1Nc1cncc(-c2cccc(F)c2Cl)c1 |
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| InChI | InChI=1S/C31H23ClFN3O3/c1-18-28(35-24-15-22(16-34-17-24)25-3-2-4-26(33)27(25)32)29(39-36-18)21-7-5-19(6-8-21)20-9-11-23(12-10-20)31(13-14-31)30(37)38/h2-12,15-17,35H,13-14H2,1H3,(H,37,38) |
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| InChIKey | WDTQBXLGNLQOTJ-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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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 | 7 |
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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 | 539.99 |
| LogP ≤ 5 | 8.03 |
| 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-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915428) is 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-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-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-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)c1Nc1cncc(-c2cccc(F)c2Cl)c1.
What is the InChIKey of 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WDTQBXLGNLQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN3O3/c1-18-28(35-24-15-22(16-34-17-24)25-3-2-4-26(33)27(25)32)29(39-36-18)21-7-5-19(6-8-21)20-9-11-23(12-10-20)31(13-14-31)30(37)38/h2-12,15-17,35H,13-14H2,1H3,(H,37,38).
What are the key properties of 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 539.99 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[5-(2-chloro-3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).