Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide
C74H62ClF5IN8O11S3- — CID 159817457
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdeuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide
SMILESCCOC(=O)c1c[nH]c(-c2ccccc2F)c1.O=S(=O)(Cl)c1cccnc1.[2H]C(=O)c1c[nH]c(-c2ccccc2F)c1.[2H]C(=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(CC)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(O)c1c[nH]c(-c2ccccc2F)c1.[I-]
InChIInChI=1S/C18H17FN2O2S.C16H11FN2O3S.C13H12FNO2.C11H10FNO.C11H8FNO.C5H4ClNO2S.HI/c1-2-6-14-11-18(16-8-3-4-9-17(16)19)21(13-14)24(22,23)15-7-5-10-20-12-15;17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13;1-2-17-13(16)9-7-12(15-8-9)10-5-3-4-6-11(10)14;2*12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11;6-10(8,9)5-2-1-3-7-4-5;/h3-5,7-13H,2,6H2,1H3;1-11H;3-8,15H,2H2,1H3;1-6,13-14H,7H2;1-7,13H;1-4H;1H/p-1/i6D2;11D;;7D2;7D;;
InChIKeyWEILTTUQWVHYGR-IRUHJVDPSA-M
MW1598.94 g/mol
LogP12.57
Rot. Bonds17
About Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide
Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide (PubChem CID 159817457) has the molecular formula C74H62ClF5IN8O11S3- and a molecular weight of 1598.94 g/mol. Its IUPAC name is deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide.
Molecular Properties
| Compound Name | Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide |
|---|---|
| PubChem CID | 159817457 |
| Molecular Formula | C74H62ClF5IN8O11S3- |
| Molecular Weight | 1598.94 g/mol |
| Exact Mass | 1597.27 |
| IUPAC Name | deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide |
| SMILES | CCOC(=O)c1c[nH]c(-c2ccccc2F)c1.O=S(=O)(Cl)c1cccnc1.[2H]C(=O)c1c[nH]c(-c2ccccc2F)c1.[2H]C(=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(CC)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(O)c1c[nH]c(-c2ccccc2F)c1.[I-] |
| InChI | InChI=1S/C18H17FN2O2S.C16H11FN2O3S.C13H12FNO2.C11H10FNO.C11H8FNO.C5H4ClNO2S.HI/c1-2-6-14-11-18(16-8-3-4-9-17(16)19)21(13-14)24(22,23)15-7-5-10-20-12-15;17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13;1-2-17-13(16)9-7-12(15-8-9)10-5-3-4-6-11(10)14;2*12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11;6-10(8,9)5-2-1-3-7-4-5;/h3-5,7-13H,2,6H2,1H3;1-11H;3-8,15H,2H2,1H3;1-6,13-14H,7H2;1-7,13H;1-4H;1H/p-1/i6D2;11D;;7D2;7D;; |
| InChIKey | WEILTTUQWVHYGR-IRUHJVDPSA-M |
| XLogP | 12.57 |
| TPSA | 278.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1598.94 |
| LogP ≤ 5 | 12.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide?
The IUPAC name of Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide (CID 159817457) is deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide.
What is the SMILES notation for Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide?
The canonical SMILES for Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide is CCOC(=O)c1c[nH]c(-c2ccccc2F)c1.O=S(=O)(Cl)c1cccnc1.[2H]C(=O)c1c[nH]c(-c2ccccc2F)c1.[2H]C(=O)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(CC)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.[2H]C([2H])(O)c1c[nH]c(-c2ccccc2F)c1.[I-].
What is the InChIKey of Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide?
The InChIKey is WEILTTUQWVHYGR-IRUHJVDPSA-M. The full InChI is InChI=1S/C18H17FN2O2S.C16H11FN2O3S.C13H12FNO2.C11H10FNO.C11H8FNO.C5H4ClNO2S.HI/c1-2-6-14-11-18(16-8-3-4-9-17(16)19)21(13-14)24(22,23)15-7-5-10-20-12-15;17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13;1-2-17-13(16)9-7-12(15-8-9)10-5-3-4-6-11(10)14;2*12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11;6-10(8,9)5-2-1-3-7-4-5;/h3-5,7-13H,2,6H2,1H3;1-11H;3-8,15H,2H2,1H3;1-6,13-14H,7H2;1-7,13H;1-4H;1H/p-1/i6D2;11D;;7D2;7D;;.
What are the key properties of Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide?
Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide has a molecular weight of 1598.94 g/mol, XLogP of 12.57, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide is sourced from PubChem (CID 159817457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159817457 — identifiers, structure, computed properties (public domain)
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