About 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea
1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea (PubChem CID 22049924) has the molecular formula C24H23ClF3N3O3
and a molecular weight of 493.91 g/mol. Its IUPAC name is 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea.
Molecular Properties
| Compound Name | 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea |
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| PubChem CID | 22049924 |
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| Molecular Formula | C24H23ClF3N3O3 |
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| Molecular Weight | 493.91 g/mol |
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| Exact Mass | 493.14 |
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| IUPAC Name | 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea |
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| SMILES | Cc1cc(OCc2ccc(F)cc2CNC(=O)NC(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F |
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| InChI | InChI=1S/C24H23ClF3N3O3/c1-13(2)30-24(33)29-11-16-10-17(26)8-7-15(16)12-34-20-9-14(3)31(23(32)21(20)25)22-18(27)5-4-6-19(22)28/h4-10,13H,11-12H2,1-3H3,(H2,29,30,33) |
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| InChIKey | XIJQISUTMKIGJQ-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 72.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.91 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea (CID 22049924) is 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea is Cc1cc(OCc2ccc(F)cc2CNC(=O)NC(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea?
The InChIKey is XIJQISUTMKIGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-13(2)30-24(33)29-11-16-10-17(26)8-7-15(16)12-34-20-9-14(3)31(23(32)21(20)25)22-18(27)5-4-6-19(22)28/h4-10,13H,11-12H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea?
1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea has a molecular weight of 493.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 22049924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).