About 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (PubChem CID 51035919) has the molecular formula C26H23F3N8O
and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.
Molecular Properties
| Compound Name | 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one |
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| PubChem CID | 51035919 |
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| Molecular Formula | C26H23F3N8O |
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| Molecular Weight | 520.52 g/mol |
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| Exact Mass | 520.19 |
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| IUPAC Name | 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one |
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| SMILES | Cn1cc(-c2cc(-c3cnc4[nH]ncc4c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O |
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| InChI | InChI=1S/C26H23F3N8O/c1-35-15-23(21-11-16(4-5-31-21)17-10-18-14-33-34-24(18)32-13-17)37(25(35)38)19-2-3-22(20(12-19)26(27,28)29)36-8-6-30-7-9-36/h2-5,10-15,30H,6-9H2,1H3,(H,32,33,34) |
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| InChIKey | XESVAOCAJPAGAO-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 96.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.52 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (CID 51035919) is 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is Cn1cc(-c2cc(-c3cnc4[nH]ncc4c3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The InChIKey is XESVAOCAJPAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-35-15-23(21-11-16(4-5-31-21)17-10-18-14-33-34-24(18)32-13-17)37(25(35)38)19-2-3-22(20(12-19)26(27,28)29)36-8-6-30-7-9-36/h2-5,10-15,30H,6-9H2,1H3,(H,32,33,34).
What are the key properties of 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one has a molecular weight of 520.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is sourced from PubChem (CID 51035919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).