About (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide
(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide (PubChem CID 141471325) has the molecular formula C29H27FN4
and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide.
Molecular Properties
| Compound Name | (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide |
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| PubChem CID | 141471325 |
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| Molecular Formula | C29H27FN4 |
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| Molecular Weight | 450.56 g/mol |
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| Exact Mass | 450.22 |
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| IUPAC Name | (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide |
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| SMILES | [H]/N=C(N)/C=C/Cc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1 |
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| InChI | InChI=1S/C29H27FN4/c30-29-24-18-23(16-17-25(24)33-34-29)28(22-14-12-19(13-15-22)6-4-11-26(31)32)27(21-9-5-10-21)20-7-2-1-3-8-20/h1-4,7-8,11-18,21H,5-6,9-10H2,(H3,31,32)(H,33,34)/b11-4+,28-27- |
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| InChIKey | QRPFNEHVNYYRMD-JKALPMPLSA-N |
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| XLogP | 6.50 |
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| TPSA | 78.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 2 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.56 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The IUPAC name of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide (CID 141471325) is (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide.
What is the SMILES notation for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The canonical SMILES for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide is [H]/N=C(N)/C=C/Cc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The InChIKey is QRPFNEHVNYYRMD-JKALPMPLSA-N. The full InChI is InChI=1S/C29H27FN4/c30-29-24-18-23(16-17-25(24)33-34-29)28(22-14-12-19(13-15-22)6-4-11-26(31)32)27(21-9-5-10-21)20-7-2-1-3-8-20/h1-4,7-8,11-18,21H,5-6,9-10H2,(H3,31,32)(H,33,34)/b11-4+,28-27-.
What are the key properties of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide has a molecular weight of 450.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide is sourced from PubChem (CID 141471325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).