About 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide (PubChem CID 122690772) has the molecular formula C28H26FN7O
and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide |
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| PubChem CID | 122690772 |
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| Molecular Formula | C28H26FN7O |
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| Molecular Weight | 495.56 g/mol |
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| Exact Mass | 495.22 |
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| IUPAC Name | 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide |
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| SMILES | CN1CCC(c2nccc(C(N)=O)c2Nc2cc(-c3cc(F)c4ccn(C)c4c3)c3nccnc3c2)C1 |
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| InChI | InChI=1S/C28H26FN7O/c1-35-9-4-16(15-35)25-27(20(28(30)37)3-6-32-25)34-18-13-21(26-23(14-18)31-7-8-33-26)17-11-22(29)19-5-10-36(2)24(19)12-17/h3,5-8,10-14,16,34H,4,9,15H2,1-2H3,(H2,30,37) |
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| InChIKey | VPMVEOXNUWTNIH-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 101.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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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 | 495.56 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide (CID 122690772) is 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide is CN1CCC(c2nccc(C(N)=O)c2Nc2cc(-c3cc(F)c4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide?
The InChIKey is VPMVEOXNUWTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-35-9-4-16(15-35)25-27(20(28(30)37)3-6-32-25)34-18-13-21(26-23(14-18)31-7-8-33-26)17-11-22(29)19-5-10-36(2)24(19)12-17/h3,5-8,10-14,16,34H,4,9,15H2,1-2H3,(H2,30,37).
What are the key properties of 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide?
3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-fluoro-1-methylindol-6-yl)quinoxalin-6-yl]amino]-2-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 122690772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).