About but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67177729) has the molecular formula C21H20F2N4O6S
and a molecular weight of 494.48 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine |
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| PubChem CID | 67177729 |
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| Molecular Formula | C21H20F2N4O6S |
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| Molecular Weight | 494.48 g/mol |
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| Exact Mass | 494.11 |
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| IUPAC Name | but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cn(S(=O)(=O)c2ncccc2C)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C17H16F2N4O2S.C4H4O4/c1-11-5-3-8-22-17(11)26(24,25)23-10-12(9-20-2)14(18)15(23)13-6-4-7-21-16(13)19;5-3(6)1-2-4(7)8/h3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | IVYHZEHWVCCELM-UHFFFAOYSA-N |
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| XLogP | 2.20 |
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| TPSA | 151.48 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.48 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 67177729) is but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ncccc2C)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is IVYHZEHWVCCELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S.C4H4O4/c1-11-5-3-8-22-17(11)26(24,25)23-10-12(9-20-2)14(18)15(23)13-6-4-7-21-16(13)19;5-3(6)1-2-4(7)8/h3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 494.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67177729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).