About tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 138734369) has the molecular formula C27H32BrFN4O4
and a molecular weight of 575.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 138734369 |
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| Molecular Formula | C27H32BrFN4O4 |
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| Molecular Weight | 575.48 g/mol |
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| Exact Mass | 574.16 |
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| IUPAC Name | tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate |
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| SMILES | CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H32BrFN4O4/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31)/t23-/m0/s1 |
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| InChIKey | XRWILJHMLOXJKO-QHCPKHFHSA-N |
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| XLogP | 5.76 |
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| TPSA | 87.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.48 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 138734369) is tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate is CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XRWILJHMLOXJKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32BrFN4O4/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 575.48 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).