About N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (PubChem CID 170280168) has the molecular formula C30H33ClFN5O3
and a molecular weight of 566.08 g/mol. Its IUPAC name is N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.
Molecular Properties
| Compound Name | N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide |
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| PubChem CID | 170280168 |
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| Molecular Formula | C30H33ClFN5O3 |
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| Molecular Weight | 566.08 g/mol |
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| Exact Mass | 565.23 |
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| IUPAC Name | N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide |
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| SMILES | C=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1ccccc1CC)C(C)CNC=O |
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| InChI | InChI=1S/C30H33ClFN5O3/c1-5-7-15-36(20(3)17-34-18-38)29(33-4)22-16-23(31)28(27-24(32)12-10-14-26(27)40)35-30(22)37(19-39)25-13-9-8-11-21(25)6-2/h5,8-14,16,18-20,40H,1,6-7,15,17H2,2-4H3,(H,34,38)/b33-29- |
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| InChIKey | FYEBIOINRKLCCV-IYOYZZHUSA-N |
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| XLogP | 5.49 |
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| TPSA | 98.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.08 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (CID 170280168) is N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.
What is the SMILES notation for N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The canonical SMILES for N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1ccccc1CC)C(C)CNC=O.
What is the InChIKey of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The InChIKey is FYEBIOINRKLCCV-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-5-7-15-36(20(3)17-34-18-38)29(33-4)22-16-23(31)28(27-24(32)12-10-14-26(27)40)35-30(22)37(19-39)25-13-9-8-11-21(25)6-2/h5,8-14,16,18-20,40H,1,6-7,15,17H2,2-4H3,(H,34,38)/b33-29-.
What are the key properties of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide has a molecular weight of 566.08 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[but-3-enyl-[C-[5-chloro-2-(2-ethyl-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is sourced from PubChem (CID 170280168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).