4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide

C23H23F3N6O2S — CID 25101166

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NCCSc4ncccn4)c3)c2C1
InChIInChI=1S/C23H23F3N6O2S/c1-22(2)11-16-18(17(33)12-22)19(23(24,25)26)31-32(16)13-4-5-14(20(27)34)15(10-13)28-8-9-35-21-29-6-3-7-30-21/h3-7,10,28H,8-9,11-12H2,1-2H3,(H2,27,34)
InChIKeyBTKUFOJKWHPWOX-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.14
Rot. Bonds7

About 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide (PubChem CID 25101166) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide
PubChem CID25101166
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NCCSc4ncccn4)c3)c2C1
InChIInChI=1S/C23H23F3N6O2S/c1-22(2)11-16-18(17(33)12-22)19(23(24,25)26)31-32(16)13-4-5-14(20(27)34)15(10-13)28-8-9-35-21-29-6-3-7-30-21/h3-7,10,28H,8-9,11-12H2,1-2H3,(H2,27,34)
InChIKeyBTKUFOJKWHPWOX-UHFFFAOYSA-N
XLogP4.14
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide (CID 25101166) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NCCSc4ncccn4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide?
The InChIKey is BTKUFOJKWHPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-22(2)11-16-18(17(33)12-22)19(23(24,25)26)31-32(16)13-4-5-14(20(27)34)15(10-13)28-8-9-35-21-29-6-3-7-30-21/h3-7,10,28H,8-9,11-12H2,1-2H3,(H2,27,34).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide has a molecular weight of 504.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-pyrimidin-2-ylsulfanylethylamino)benzamide is sourced from PubChem (CID 25101166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).