About (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane
(E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane (PubChem CID 170589627) has the molecular formula C31H36FN5O2
and a molecular weight of 529.66 g/mol. Its IUPAC name is (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane.
Molecular Properties
| Compound Name | (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane |
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| PubChem CID | 170589627 |
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| Molecular Formula | C31H36FN5O2 |
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| Molecular Weight | 529.66 g/mol |
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| Exact Mass | 529.29 |
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| IUPAC Name | (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane |
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| SMILES | C/C(=N\C(=C(\N)C(C)C(N)=O)c1c(C)ccc2[nH]ncc12)c1cccc(Oc2ccc(F)cc2)c1.CCCC |
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| InChI | InChI=1S/C27H26FN5O2.C4H10/c1-15-7-12-23-22(14-31-33-23)24(15)26(25(29)16(2)27(30)34)32-17(3)18-5-4-6-21(13-18)35-20-10-8-19(28)9-11-20;1-3-4-2/h4-14,16H,29H2,1-3H3,(H2,30,34)(H,31,33);3-4H2,1-2H3/b26-25+,32-17+; |
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| InChIKey | CKDLGJLCZHSDBI-ZEWHZMAQSA-N |
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| XLogP | 6.87 |
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| TPSA | 119.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.66 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane?
The IUPAC name of (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane (CID 170589627) is (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane.
What is the SMILES notation for (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane?
The canonical SMILES for (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane is C/C(=N\C(=C(\N)C(C)C(N)=O)c1c(C)ccc2[nH]ncc12)c1cccc(Oc2ccc(F)cc2)c1.CCCC.
What is the InChIKey of (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane?
The InChIKey is CKDLGJLCZHSDBI-ZEWHZMAQSA-N. The full InChI is InChI=1S/C27H26FN5O2.C4H10/c1-15-7-12-23-22(14-31-33-23)24(15)26(25(29)16(2)27(30)34)32-17(3)18-5-4-6-21(13-18)35-20-10-8-19(28)9-11-20;1-3-4-2/h4-14,16H,29H2,1-3H3,(H2,30,34)(H,31,33);3-4H2,1-2H3/b26-25+,32-17+;.
What are the key properties of (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane?
(E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane has a molecular weight of 529.66 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-[1-[3-(4-fluorophenoxy)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide;butane is sourced from PubChem (CID 170589627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).