About 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate
2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 90286458) has the molecular formula C31H29FN6O4
and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 90286458 |
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| Molecular Formula | C31H29FN6O4 |
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| Molecular Weight | 568.61 g/mol |
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| Exact Mass | 568.22 |
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| IUPAC Name | 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate |
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| SMILES | O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCCF)CC2)c2ccccc12 |
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| InChI | InChI=1S/C31H29FN6O4/c32-15-18-42-31(41)37-16-13-20(14-17-37)19-38-26-8-4-3-7-25(26)28(36-38)30(40)33-22-11-9-21(10-12-22)27-23-5-1-2-6-24(23)29(39)35-34-27/h1-12,20H,13-19H2,(H,33,40)(H,35,39) |
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| InChIKey | UZFVNLWGXVMGGE-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 122.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.61 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (CID 90286458) is 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCCF)CC2)c2ccccc12.
What is the InChIKey of 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UZFVNLWGXVMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c32-15-18-42-31(41)37-16-13-20(14-17-37)19-38-26-8-4-3-7-25(26)28(36-38)30(40)33-22-11-9-21(10-12-22)27-23-5-1-2-6-24(23)29(39)35-34-27/h1-12,20H,13-19H2,(H,33,40)(H,35,39).
What are the key properties of 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?
2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 568.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90286458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).