About (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 67345347) has the molecular formula C28H23ClFN7O
and a molecular weight of 527.99 g/mol. Its IUPAC name is (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride |
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| PubChem CID | 67345347 |
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| Molecular Formula | C28H23ClFN7O |
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| Molecular Weight | 527.99 g/mol |
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| Exact Mass | 527.16 |
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| IUPAC Name | (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride |
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| SMILES | C[C@H]1CN(C(=O)Nc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl |
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| InChI | InChI=1S/C28H22FN7O.ClH/c1-18-17-35(28(37)32-25-11-8-20(16-31)14-24(25)29)12-13-36(18)27-23-5-3-2-4-22(23)26(33-34-27)21-9-6-19(15-30)7-10-21;/h2-11,14,18H,12-13,17H2,1H3,(H,32,37);1H/t18-;/m0./s1 |
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| InChIKey | MMMBDUBZWUROMR-FERBBOLQSA-N |
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| XLogP | 5.34 |
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| TPSA | 108.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.99 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride (CID 67345347) is (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(C(=O)Nc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl.
What is the InChIKey of (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is MMMBDUBZWUROMR-FERBBOLQSA-N. The full InChI is InChI=1S/C28H22FN7O.ClH/c1-18-17-35(28(37)32-25-11-8-20(16-31)14-24(25)29)12-13-36(18)27-23-5-3-2-4-22(23)26(33-34-27)21-9-6-19(15-30)7-10-21;/h2-11,14,18H,12-13,17H2,1H3,(H,32,37);1H/t18-;/m0./s1.
What are the key properties of (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride?
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 527.99 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67345347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).