About benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane
benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane (PubChem CID 145306994) has the molecular formula C33H33FN4O3
and a molecular weight of 552.65 g/mol. Its IUPAC name is benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane.
Molecular Properties
| Compound Name | benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane |
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| PubChem CID | 145306994 |
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| Molecular Formula | C33H33FN4O3 |
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| Molecular Weight | 552.65 g/mol |
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| Exact Mass | 552.25 |
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| IUPAC Name | benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane |
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| SMILES | CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1F)c1cncc(/C=C/C=O)c1.COC.O=Cc1ccccc1 |
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| InChI | InChI=1S/C24H21FN4O.C7H6O.C2H6O/c1-28(22-10-17(4-3-9-30)13-26-15-22)16-20-6-5-19(12-23(20)25)18-7-8-24-21(11-18)14-27-29(24)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-15H,16H2,1-2H3;1-6H;1-2H3/b4-3+;; |
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| InChIKey | DCNWKZIUWLYEKR-CZEFNJPISA-N |
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| XLogP | 6.38 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.65 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?
The IUPAC name of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane (CID 145306994) is benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane.
What is the SMILES notation for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?
The canonical SMILES for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane is CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1F)c1cncc(/C=C/C=O)c1.COC.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?
The InChIKey is DCNWKZIUWLYEKR-CZEFNJPISA-N. The full InChI is InChI=1S/C24H21FN4O.C7H6O.C2H6O/c1-28(22-10-17(4-3-9-30)13-26-15-22)16-20-6-5-19(12-23(20)25)18-7-8-24-21(11-18)14-27-29(24)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-15H,16H2,1-2H3;1-6H;1-2H3/b4-3+;;.
What are the key properties of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?
benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane has a molecular weight of 552.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane is sourced from PubChem (CID 145306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).