5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide

C24H28F2N4O2 — CID 46896881

IUPAC5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn(C)c1N1CCc2c1ccc(F)c2F
InChIInChI=1S/C24H28F2N4O2/c1-12-20(22(31)27-21-14-7-13-8-15(21)11-24(32,9-13)10-14)28-29(2)23(12)30-6-5-16-18(30)4-3-17(25)19(16)26/h3-4,13-15,21,32H,5-11H2,1-2H3,(H,27,31)
InChIKeyCPQIJXZTRHSIQM-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.37
Rot. Bonds3

About 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide

5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 46896881) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
PubChem CID46896881
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn(C)c1N1CCc2c1ccc(F)c2F
InChIInChI=1S/C24H28F2N4O2/c1-12-20(22(31)27-21-14-7-13-8-15(21)11-24(32,9-13)10-14)28-29(2)23(12)30-6-5-16-18(30)4-3-17(25)19(16)26/h3-4,13-15,21,32H,5-11H2,1-2H3,(H,27,31)
InChIKeyCPQIJXZTRHSIQM-UHFFFAOYSA-N
XLogP3.37
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide (CID 46896881) is 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide is Cc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn(C)c1N1CCc2c1ccc(F)c2F.
What is the InChIKey of 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The InChIKey is CPQIJXZTRHSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-12-20(22(31)27-21-14-7-13-8-15(21)11-24(32,9-13)10-14)28-29(2)23(12)30-6-5-16-18(30)4-3-17(25)19(16)26/h3-4,13-15,21,32H,5-11H2,1-2H3,(H,27,31).
What are the key properties of 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-difluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 46896881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).