About [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (PubChem CID 59763974) has the molecular formula C26H26ClFN4O4S
and a molecular weight of 545.04 g/mol. Its IUPAC name is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.
Molecular Properties
| Compound Name | [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate |
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| PubChem CID | 59763974 |
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| Molecular Formula | C26H26ClFN4O4S |
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| Molecular Weight | 545.04 g/mol |
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| Exact Mass | 544.13 |
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| IUPAC Name | [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate |
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| SMILES | CCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1 |
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| InChI | InChI=1S/C26H26ClFN4O4S/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35/h7-14H,5-6H2,1-4H3,(H2,29,31) |
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| InChIKey | NBRCFFHSVYOWOP-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.04 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (CID 59763974) is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.
What is the SMILES notation for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The canonical SMILES for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is CCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.
What is the InChIKey of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The InChIKey is NBRCFFHSVYOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35/h7-14H,5-6H2,1-4H3,(H2,29,31).
What are the key properties of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate has a molecular weight of 545.04 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is sourced from PubChem (CID 59763974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).