About N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide
N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide (PubChem CID 175293987) has the molecular formula C25H26FN5O4S
and a molecular weight of 511.58 g/mol. Its IUPAC name is N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide.
Molecular Properties
| Compound Name | N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide |
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| PubChem CID | 175293987 |
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| Molecular Formula | C25H26FN5O4S |
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| Molecular Weight | 511.58 g/mol |
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| Exact Mass | 511.17 |
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| IUPAC Name | N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide |
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| SMILES | CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(N(C)C)nc4)cc23)c1F |
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| InChI | InChI=1S/C25H26FN5O4S/c1-4-5-11-36(34,35)31(33)21-8-6-7-18(23(21)26)24(32)20-15-29-25-19(20)12-17(14-28-25)16-9-10-22(27-13-16)30(2)3/h6-10,12-15,31H,4-5,11H2,1-3H3,(H,28,29) |
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| InChIKey | LOJRDCWOCPWDRA-UHFFFAOYSA-N |
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| XLogP | 3.21 |
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| TPSA | 123.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.58 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?
The IUPAC name of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide (CID 175293987) is N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide.
What is the SMILES notation for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?
The canonical SMILES for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide is CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(N(C)C)nc4)cc23)c1F.
What is the InChIKey of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?
The InChIKey is LOJRDCWOCPWDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-4-5-11-36(34,35)31(33)21-8-6-7-18(23(21)26)24(32)20-15-29-25-19(20)12-17(14-28-25)16-9-10-22(27-13-16)30(2)3/h6-10,12-15,31H,4-5,11H2,1-3H3,(H,28,29).
What are the key properties of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?
N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide has a molecular weight of 511.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide is sourced from PubChem (CID 175293987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).