About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122686136) has the molecular formula C22H17F4N5O4S
and a molecular weight of 523.47 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide |
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| PubChem CID | 122686136 |
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| Molecular Formula | C22H17F4N5O4S |
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| Molecular Weight | 523.47 g/mol |
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| Exact Mass | 523.09 |
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| IUPAC Name | (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide |
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| SMILES | C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1 |
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| InChI | InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-7-14-6-15(23)3-4-18(14)35-20)21(32)28-10-16-8-17(30-11-29-16)13-2-5-19(27-9-13)22(24,25)26/h2-9,11-12,31H,10H2,1H3,(H,28,32)/t12-/m0/s1 |
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| InChIKey | QJWWZVNOKIRVJO-LBPRGKRZSA-N |
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| XLogP | 3.43 |
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| TPSA | 127.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.47 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide (CID 122686136) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is QJWWZVNOKIRVJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-7-14-6-15(23)3-4-18(14)35-20)21(32)28-10-16-8-17(30-11-29-16)13-2-5-19(27-9-13)22(24,25)26/h2-9,11-12,31H,10H2,1H3,(H,28,32)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 523.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122686136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).