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

C23H28F3N5O4S — CID 11853167

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCN(S(C)(=O)=O)CC4)c3)c2C1
InChIInChI=1S/C23H28F3N5O4S/c1-22(2)11-17-19(18(32)12-22)20(23(24,25)26)29-31(17)14-4-5-15(21(27)33)16(10-14)28-13-6-8-30(9-7-13)36(3,34)35/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H2,27,33)
InChIKeyDGONIAABPFTLMS-UHFFFAOYSA-N
MW527.57 g/mol
LogP2.98
Rot. Bonds5

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

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide (PubChem CID 11853167) has the molecular formula C23H28F3N5O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
PubChem CID11853167
Molecular FormulaC23H28F3N5O4S
Molecular Weight527.57 g/mol
Exact Mass527.18
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCN(S(C)(=O)=O)CC4)c3)c2C1
InChIInChI=1S/C23H28F3N5O4S/c1-22(2)11-17-19(18(32)12-22)20(23(24,25)26)29-31(17)14-4-5-15(21(27)33)16(10-14)28-13-6-8-30(9-7-13)36(3,34)35/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H2,27,33)
InChIKeyDGONIAABPFTLMS-UHFFFAOYSA-N
XLogP2.98
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide (CID 11853167) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCN(S(C)(=O)=O)CC4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The InChIKey is DGONIAABPFTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O4S/c1-22(2)11-17-19(18(32)12-22)20(23(24,25)26)29-31(17)14-4-5-15(21(27)33)16(10-14)28-13-6-8-30(9-7-13)36(3,34)35/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H2,27,33).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide has a molecular weight of 527.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 11853167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).