About 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 118402527) has the molecular formula C30H23F3N8O2
and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
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| PubChem CID | 118402527 |
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| Molecular Formula | C30H23F3N8O2 |
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| Molecular Weight | 584.56 g/mol |
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| Exact Mass | 584.19 |
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| IUPAC Name | 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
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| SMILES | Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C(N)=O)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C30H23F3N8O2/c1-15-7-8-19(37-29(43)17-9-18(30(31,32)33)11-20(10-17)40-13-16(2)36-14-40)12-23(15)41-26(34)24(27(35)42)25-28(41)39-22-6-4-3-5-21(22)38-25/h3-14H,34H2,1-2H3,(H2,35,42)(H,37,43) |
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| InChIKey | SQMGZJRRBWQYGJ-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 146.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.56 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 118402527) is 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C(N)=O)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is SQMGZJRRBWQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O2/c1-15-7-8-19(37-29(43)17-9-18(30(31,32)33)11-20(10-17)40-13-16(2)36-14-40)12-23(15)41-26(34)24(27(35)42)25-28(41)39-22-6-4-3-5-21(22)38-25/h3-14H,34H2,1-2H3,(H2,35,42)(H,37,43).
What are the key properties of 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 118402527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).