About sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate (PubChem CID 169446654) has the molecular formula C20H24FN4NaO3
and a molecular weight of 410.43 g/mol. Its IUPAC name is sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate.
Molecular Properties
| Compound Name | sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate |
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| PubChem CID | 169446654 |
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| Molecular Formula | C20H24FN4NaO3 |
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| Molecular Weight | 410.43 g/mol |
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| Exact Mass | 410.17 |
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| IUPAC Name | sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate |
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| SMILES | Cc1[nH]c(/C=C(\C(=O)[O-])c2cc(F)ccc2N)c(C)c1C(=O)NCCN(C)C.[Na+] |
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| InChI | InChI=1S/C20H25FN4O3.Na/c1-11-17(24-12(2)18(11)19(26)23-7-8-25(3)4)10-15(20(27)28)14-9-13(21)5-6-16(14)22;/h5-6,9-10,24H,7-8,22H2,1-4H3,(H,23,26)(H,27,28);/q;+1/p-1/b15-10-; |
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| InChIKey | CGYZRFOLVBZNRK-AZJSCORLSA-M |
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| XLogP | -2.06 |
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| TPSA | 114.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 410.43 |
| LogP ≤ 5 | -2.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The IUPAC name of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate (CID 169446654) is sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate is Cc1[nH]c(/C=C(\C(=O)[O-])c2cc(F)ccc2N)c(C)c1C(=O)NCCN(C)C.[Na+].
What is the InChIKey of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The InChIKey is CGYZRFOLVBZNRK-AZJSCORLSA-M. The full InChI is InChI=1S/C20H25FN4O3.Na/c1-11-17(24-12(2)18(11)19(26)23-7-8-25(3)4)10-15(20(27)28)14-9-13(21)5-6-16(14)22;/h5-6,9-10,24H,7-8,22H2,1-4H3,(H,23,26)(H,27,28);/q;+1/p-1/b15-10-;.
What are the key properties of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate has a molecular weight of 410.43 g/mol, XLogP of -2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 169446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).