About 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one
3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one (PubChem CID 67284903) has the molecular formula C24H21ClFN5O3S
and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one.
Molecular Properties
| Compound Name | 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one |
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| PubChem CID | 67284903 |
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| Molecular Formula | C24H21ClFN5O3S |
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| Molecular Weight | 513.98 g/mol |
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| Exact Mass | 513.10 |
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| IUPAC Name | 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1 |
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| InChI | InChI=1S/C24H21ClFN5O3S/c1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16/h5-9,11-13,16H,2-4,10H2,1H3,(H,27,29,30) |
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| InChIKey | UUJPFWXVURYQEC-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 106.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.98 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one?
The IUPAC name of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one (CID 67284903) is 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one.
What is the SMILES notation for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one?
The canonical SMILES for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one?
The InChIKey is UUJPFWXVURYQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3S/c1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16/h5-9,11-13,16H,2-4,10H2,1H3,(H,27,29,30).
What are the key properties of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one?
3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one has a molecular weight of 513.98 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 67284903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).