About [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
[2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 90116553) has the molecular formula C24H23FN6O5S
and a molecular weight of 526.55 g/mol. Its IUPAC name is [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
Molecular Properties
| Compound Name | [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone |
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| PubChem CID | 90116553 |
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| Molecular Formula | C24H23FN6O5S |
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| Molecular Weight | 526.55 g/mol |
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| Exact Mass | 526.14 |
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| IUPAC Name | [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone |
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| SMILES | COc1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)NC5CCOCC5)c4F)c3c2)cn1 |
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| InChI | InChI=1S/C24H23FN6O5S/c1-35-24-28-11-15(12-29-24)14-9-18-19(13-27-23(18)26-10-14)22(32)17-3-2-4-20(21(17)25)31-37(33,34)30-16-5-7-36-8-6-16/h2-4,9-13,16,30-31H,5-8H2,1H3,(H,26,27) |
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| InChIKey | CJWHXAQMXGXMAH-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 148.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.55 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 90116553) is [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)NC5CCOCC5)c4F)c3c2)cn1.
What is the InChIKey of [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is CJWHXAQMXGXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O5S/c1-35-24-28-11-15(12-29-24)14-9-18-19(13-27-23(18)26-10-14)22(32)17-3-2-4-20(21(17)25)31-37(33,34)30-16-5-7-36-8-6-16/h2-4,9-13,16,30-31H,5-8H2,1H3,(H,26,27).
What are the key properties of [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 526.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(oxan-4-ylsulfamoylamino)phenyl]-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 90116553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).