About [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67312839) has the molecular formula C21H21F3N4O4S
and a molecular weight of 482.48 g/mol. Its IUPAC name is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid |
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| PubChem CID | 67312839 |
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| Molecular Formula | C21H21F3N4O4S |
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| Molecular Weight | 482.48 g/mol |
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| Exact Mass | 482.12 |
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| IUPAC Name | [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid |
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| SMILES | CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccc(F)cn2)c(-c2cccnc2F)c1F)NC(=O)O |
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| InChI | InChI=1S/C21H21F3N4O4S/c1-21(2,3)15(27-20(29)30)9-12-11-28(33(31,32)16-7-6-13(22)10-26-16)18(17(12)23)14-5-4-8-25-19(14)24/h4-8,10-11,15,27H,9H2,1-3H3,(H,29,30) |
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| InChIKey | VHQAHPRUSNROMN-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 114.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 482.48 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67312839) is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccc(F)cn2)c(-c2cccnc2F)c1F)NC(=O)O.
What is the InChIKey of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is VHQAHPRUSNROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-21(2,3)15(27-20(29)30)9-12-11-28(33(31,32)16-7-6-13(22)10-26-16)18(17(12)23)14-5-4-8-25-19(14)24/h4-8,10-11,15,27H,9H2,1-3H3,(H,29,30).
What are the key properties of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 482.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67312839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).