About 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine
1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine (PubChem CID 10434865) has the molecular formula C27H27FN6O
and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine.
Molecular Properties
| Compound Name | 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine |
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| PubChem CID | 10434865 |
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| Molecular Formula | C27H27FN6O |
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| Molecular Weight | 470.55 g/mol |
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| Exact Mass | 470.22 |
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| IUPAC Name | 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine |
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| SMILES | C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc2ccccc2cc1/N=C(\N)NC#N |
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| InChI | InChI=1S/C27H27FN6O/c1-19-16-33(17-20-6-9-24(28)10-7-20)12-13-34(19)26(35)11-8-23-14-21-4-2-3-5-22(21)15-25(23)32-27(30)31-18-29/h2-11,14-15,19H,12-13,16-17H2,1H3,(H3,30,31,32)/b11-8+/t19-/m1/s1 |
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| InChIKey | FGVPZYAYLXTCAB-UFUQCMIWSA-N |
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| XLogP | 3.74 |
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| TPSA | 97.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.55 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine?
The IUPAC name of 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine (CID 10434865) is 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine?
The canonical SMILES for 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc2ccccc2cc1/N=C(\N)NC#N.
What is the InChIKey of 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine?
The InChIKey is FGVPZYAYLXTCAB-UFUQCMIWSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-19-16-33(17-20-6-9-24(28)10-7-20)12-13-34(19)26(35)11-8-23-14-21-4-2-3-5-22(21)15-25(23)32-27(30)31-18-29/h2-11,14-15,19H,12-13,16-17H2,1H3,(H3,30,31,32)/b11-8+/t19-/m1/s1.
What are the key properties of 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine?
1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine has a molecular weight of 470.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine is sourced from PubChem (CID 10434865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).