About [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid
[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid (PubChem CID 174232851) has the molecular formula C29H27FN6O4S
and a molecular weight of 574.64 g/mol. Its IUPAC name is [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid.
Molecular Properties
| Compound Name | [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid |
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| PubChem CID | 174232851 |
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| Molecular Formula | C29H27FN6O4S |
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| Molecular Weight | 574.64 g/mol |
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| Exact Mass | 574.18 |
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| IUPAC Name | [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid |
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| SMILES | CC1(NC(=O)O)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)C=C1 |
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| InChI | InChI=1S/C29H27FN6O4S/c1-29(34-28(39)40)9-13-36(14-10-29)25-17-32-26(18-31-25)41-22-4-2-3-20(16-22)33-27(38)19-5-6-24(23(30)15-19)35-11-7-21(37)8-12-35/h2-6,9-10,13-18,34H,7-8,11-12H2,1H3,(H,33,38)(H,39,40) |
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| InChIKey | OUJIUJBWYOHBDF-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 127.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.64 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The IUPAC name of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid (CID 174232851) is [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid.
What is the SMILES notation for [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The canonical SMILES for [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid is CC1(NC(=O)O)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)C=C1.
What is the InChIKey of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The InChIKey is OUJIUJBWYOHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4S/c1-29(34-28(39)40)9-13-36(14-10-29)25-17-32-26(18-31-25)41-22-4-2-3-20(16-22)33-27(38)19-5-6-24(23(30)15-19)35-11-7-21(37)8-12-35/h2-6,9-10,13-18,34H,7-8,11-12H2,1H3,(H,33,38)(H,39,40).
What are the key properties of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid has a molecular weight of 574.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid is sourced from PubChem (CID 174232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).