About tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67420202) has the molecular formula C42H40FN5O3
and a molecular weight of 681.81 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 67420202 |
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| Molecular Formula | C42H40FN5O3 |
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| Molecular Weight | 681.81 g/mol |
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| Exact Mass | 681.31 |
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| IUPAC Name | tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(N)(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1 |
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| InChI | InChI=1S/C42H40FN5O3/c1-40(2,3)51-39(50)47-26-25-41(44,28-47)38(49)45-34-23-24-36-35(27-34)37(29-19-21-33(43)22-20-29)46-48(36)42(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-24,27H,25-26,28,44H2,1-3H3,(H,45,49) |
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| InChIKey | JCRLBIPMYXXPMA-UHFFFAOYSA-N |
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| XLogP | 7.96 |
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| TPSA | 102.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.81 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 67420202) is tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JCRLBIPMYXXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN5O3/c1-40(2,3)51-39(50)47-26-25-41(44,28-47)38(49)45-34-23-24-36-35(27-34)37(29-19-21-33(43)22-20-29)46-48(36)42(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-24,27H,25-26,28,44H2,1-3H3,(H,45,49).
What are the key properties of tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 681.81 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67420202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).