About [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
[4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986237) has the molecular formula C25H21FN4O5S
and a molecular weight of 508.53 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate |
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| PubChem CID | 24986237 |
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| Molecular Formula | C25H21FN4O5S |
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| Molecular Weight | 508.53 g/mol |
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| Exact Mass | 508.12 |
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| IUPAC Name | [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate |
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| SMILES | COc1ccc(C#N)c(-c2cc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)ccc2F)c1 |
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| InChI | InChI=1S/C25H21FN4O5S/c1-30-23(31)25(29-24(30)28,16-5-9-18(10-6-16)35-36(3,32)33)17-7-11-22(26)21(12-17)20-13-19(34-2)8-4-15(20)14-27/h4-13H,1-3H3,(H2,28,29) |
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| InChIKey | VMABSMHQRSKJFH-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 135.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.53 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986237) is [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is COc1ccc(C#N)c(-c2cc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)ccc2F)c1.
What is the InChIKey of [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is VMABSMHQRSKJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5S/c1-30-23(31)25(29-24(30)28,16-5-9-18(10-6-16)35-36(3,32)33)17-7-11-22(26)21(12-17)20-13-19(34-2)8-4-15(20)14-27/h4-13H,1-3H3,(H2,28,29).
What are the key properties of [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 508.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2-cyano-5-methoxyphenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).