About N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide
N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide (PubChem CID 166168270) has the molecular formula C42H52F2N8O3S
and a molecular weight of 786.99 g/mol. Its IUPAC name is N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide.
Molecular Properties
| Compound Name | N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide |
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| PubChem CID | 166168270 |
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| Molecular Formula | C42H52F2N8O3S |
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| Molecular Weight | 786.99 g/mol |
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| Exact Mass | 786.39 |
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| IUPAC Name | N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide |
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| SMILES | CCN(C)SNc1ccc(F)c(Oc2ccc(/N=C/N(C=O)C3CCC4(CCN(C(=O)CN5CCC(c6ccc(NC)cc6F)CC5)CC4)C3)c(C)c2)c1C#N |
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| InChI | InChI=1S/C42H52F2N8O3S/c1-5-49(4)56-48-39-11-9-36(43)41(35(39)25-45)55-33-7-10-38(29(2)22-33)47-27-52(28-53)32-12-15-42(24-32)16-20-51(21-17-42)40(54)26-50-18-13-30(14-19-50)34-8-6-31(46-3)23-37(34)44/h6-11,22-23,27-28,30,32,46,48H,5,12-21,24,26H2,1-4H3/b47-27+ |
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| InChIKey | NPDWWPIANZYDFS-DQGBOVQUSA-N |
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| XLogP | 8.06 |
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| TPSA | 116.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 786.99 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide?
The IUPAC name of N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide (CID 166168270) is N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide.
What is the SMILES notation for N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide?
The canonical SMILES for N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide is CCN(C)SNc1ccc(F)c(Oc2ccc(/N=C/N(C=O)C3CCC4(CCN(C(=O)CN5CCC(c6ccc(NC)cc6F)CC5)CC4)C3)c(C)c2)c1C#N.
What is the InChIKey of N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide?
The InChIKey is NPDWWPIANZYDFS-DQGBOVQUSA-N. The full InChI is InChI=1S/C42H52F2N8O3S/c1-5-49(4)56-48-39-11-9-36(43)41(35(39)25-45)55-33-7-10-38(29(2)22-33)47-27-52(28-53)32-12-15-42(24-32)16-20-51(21-17-42)40(54)26-50-18-13-30(14-19-50)34-8-6-31(46-3)23-37(34)44/h6-11,22-23,27-28,30,32,46,48H,5,12-21,24,26H2,1-4H3/b47-27+.
What are the key properties of N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide?
N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide has a molecular weight of 786.99 g/mol, XLogP of 8.06, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide is sourced from PubChem (CID 166168270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).