About methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949374) has the molecular formula C24H21F3N4O3
and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate |
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| PubChem CID | 15949374 |
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| Molecular Formula | C24H21F3N4O3 |
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| Molecular Weight | 470.45 g/mol |
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| Exact Mass | 470.16 |
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| IUPAC Name | methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate |
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| SMILES | COC(=O)c1cc(C2(c3cccc(-c4ccc(F)c(F)c4)c3)N=C(N)N(C)C2=O)cn1CCF |
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| InChI | InChI=1S/C24H21F3N4O3/c1-30-22(33)24(29-23(30)28,17-12-20(21(32)34-2)31(13-17)9-8-25)16-5-3-4-14(10-16)15-6-7-18(26)19(27)11-15/h3-7,10-13H,8-9H2,1-2H3,(H2,28,29) |
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| InChIKey | RCQIMKGRIIPGAL-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 89.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.45 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949374) is methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4ccc(F)c(F)c4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is RCQIMKGRIIPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-30-22(33)24(29-23(30)28,17-12-20(21(32)34-2)31(13-17)9-8-25)16-5-3-4-14(10-16)15-6-7-18(26)19(27)11-15/h3-7,10-13H,8-9H2,1-2H3,(H2,28,29).
What are the key properties of methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-[3-(3,4-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).