About 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (PubChem CID 166511662) has the molecular formula C25H26FN5O4S
and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.
Molecular Properties
| Compound Name | 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea |
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| PubChem CID | 166511662 |
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| Molecular Formula | C25H26FN5O4S |
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| Molecular Weight | 511.58 g/mol |
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| Exact Mass | 511.17 |
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| IUPAC Name | 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea |
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| SMILES | [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc([N+]#[C-])c1)c1cc(C(C)(C)O)co1 |
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| InChI | InChI=1S/C25H26FN5O4S/c1-25(2,33)18-12-22(35-14-18)36(27,34)31-24(32)30-23-17(9-15-5-4-6-15)10-19(26)13-20(23)16-7-8-29-21(11-16)28-3/h7-8,10-15,33H,4-6,9H2,1-2H3,(H3,27,30,31,32,34) |
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| InChIKey | JAESCIZZLWSRAZ-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 132.67 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.58 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (CID 166511662) is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.
What is the SMILES notation for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The canonical SMILES for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc([N+]#[C-])c1)c1cc(C(C)(C)O)co1.
What is the InChIKey of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The InChIKey is JAESCIZZLWSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-25(2,33)18-12-22(35-14-18)36(27,34)31-24(32)30-23-17(9-15-5-4-6-15)10-19(26)13-20(23)16-7-8-29-21(11-16)28-3/h7-8,10-15,33H,4-6,9H2,1-2H3,(H3,27,30,31,32,34).
What are the key properties of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea has a molecular weight of 511.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is sourced from PubChem (CID 166511662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).