About N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide (PubChem CID 71286158) has the molecular formula C38H32F2N6O2
and a molecular weight of 642.71 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide.
Molecular Properties
| Compound Name | N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide |
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| PubChem CID | 71286158 |
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| Molecular Formula | C38H32F2N6O2 |
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| Molecular Weight | 642.71 g/mol |
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| Exact Mass | 642.26 |
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| IUPAC Name | N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide |
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| SMILES | CC(C)(C)NC(=O)c1nc2c(ccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1n[nH]c2ccc(OC(F)F)cc12 |
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| InChI | InChI=1S/C38H32F2N6O2/c1-37(2,3)43-35(47)33-32(31-28-23-27(48-36(39)40)19-20-29(28)44-45-31)41-30-21-22-46(34(30)42-33)38(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-23,36H,1-3H3,(H,43,47)(H,44,45) |
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| InChIKey | RDIFYWWHEWBOKY-UHFFFAOYSA-N |
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| XLogP | 7.94 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.71 |
| LogP ≤ 5 | 7.94 |
| 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 N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide (CID 71286158) is N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide is CC(C)(C)NC(=O)c1nc2c(ccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1n[nH]c2ccc(OC(F)F)cc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide?
The InChIKey is RDIFYWWHEWBOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N6O2/c1-37(2,3)43-35(47)33-32(31-28-23-27(48-36(39)40)19-20-29(28)44-45-31)41-30-21-22-46(34(30)42-33)38(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-23,36H,1-3H3,(H,43,47)(H,44,45).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide has a molecular weight of 642.71 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide is sourced from PubChem (CID 71286158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).