About 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine
3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine (PubChem CID 70167301) has the molecular formula C33H30F2N6
and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine.
Molecular Properties
| Compound Name | 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine |
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| PubChem CID | 70167301 |
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| Molecular Formula | C33H30F2N6 |
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| Molecular Weight | 548.64 g/mol |
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| Exact Mass | 548.25 |
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| IUPAC Name | 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine |
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| SMILES | CC(C)(C)c1cc(Nc2nc3cc4ccccc4cc3nc2NCCc2cccc(F)c2)n(-c2cccc(F)c2)n1 |
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| InChI | InChI=1S/C33H30F2N6/c1-33(2,3)29-20-30(41(40-29)26-13-7-12-25(35)19-26)39-32-31(36-15-14-21-8-6-11-24(34)16-21)37-27-17-22-9-4-5-10-23(22)18-28(27)38-32/h4-13,16-20H,14-15H2,1-3H3,(H,36,37)(H,38,39) |
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| InChIKey | JWKIUKIFLXVBPC-UHFFFAOYSA-N |
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| XLogP | 7.94 |
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| TPSA | 67.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.64 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine (CID 70167301) is 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine is CC(C)(C)c1cc(Nc2nc3cc4ccccc4cc3nc2NCCc2cccc(F)c2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine?
The InChIKey is JWKIUKIFLXVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6/c1-33(2,3)29-20-30(41(40-29)26-13-7-12-25(35)19-26)39-32-31(36-15-14-21-8-6-11-24(34)16-21)37-27-17-22-9-4-5-10-23(22)18-28(27)38-32/h4-13,16-20H,14-15H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine?
3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine has a molecular weight of 548.64 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-N-[2-(3-fluorophenyl)ethyl]benzo[g]quinoxaline-2,3-diamine is sourced from PubChem (CID 70167301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).