About N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 90116727) has the molecular formula C26H22FN5O4S
and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.
Molecular Properties
| Compound Name | N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide |
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| PubChem CID | 90116727 |
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| Molecular Formula | C26H22FN5O4S |
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| Molecular Weight | 519.56 g/mol |
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| Exact Mass | 519.14 |
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| IUPAC Name | N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide |
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| SMILES | COc1cc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)N5CCCC5)c4F)c3c2)ccc1C#N |
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| InChI | InChI=1S/C26H22FN5O4S/c1-36-23-12-16(7-8-17(23)13-28)18-11-20-21(15-30-26(20)29-14-18)25(33)19-5-4-6-22(24(19)27)31-37(34,35)32-9-2-3-10-32/h4-8,11-12,14-15,31H,2-3,9-10H2,1H3,(H,29,30) |
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| InChIKey | RBYYXCSCJFOTEN-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 128.18 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 519.56 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (CID 90116727) is N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is COc1cc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)N5CCCC5)c4F)c3c2)ccc1C#N.
What is the InChIKey of N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is RBYYXCSCJFOTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4S/c1-36-23-12-16(7-8-17(23)13-28)18-11-20-21(15-30-26(20)29-14-18)25(33)19-5-4-6-22(24(19)27)31-37(34,35)32-9-2-3-10-32/h4-8,11-12,14-15,31H,2-3,9-10H2,1H3,(H,29,30).
What are the key properties of N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 519.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 90116727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).