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

C17H17F3N4O2 — CID 70283154

IUPAC2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N)c3)c2C1
InChIInChI=1S/C17H17F3N4O2/c1-16(2)6-11-13(12(25)7-16)14(17(18,19)20)23-24(11)8-3-4-9(15(22)26)10(21)5-8/h3-5H,6-7,21H2,1-2H3,(H2,22,26)
InChIKeyNRDWTUHVWITXCR-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.73
Rot. Bonds2

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

2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 70283154) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID70283154
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N)c3)c2C1
InChIInChI=1S/C17H17F3N4O2/c1-16(2)6-11-13(12(25)7-16)14(17(18,19)20)23-24(11)8-3-4-9(15(22)26)10(21)5-8/h3-5H,6-7,21H2,1-2H3,(H2,22,26)
InChIKeyNRDWTUHVWITXCR-UHFFFAOYSA-N
XLogP2.73
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]benzamide
CID 173033588
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-hydroxypropylamino)benzamide
CID 68719371
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodoanilino)benzamide
CID 126514231
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
CID 69021045
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate
CID 145160076
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate
CID 59828648
[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate
CID 137415373
2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 173160487

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 70283154) is 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N)c3)c2C1.
What is the InChIKey of 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is NRDWTUHVWITXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-16(2)6-11-13(12(25)7-16)14(17(18,19)20)23-24(11)8-3-4-9(15(22)26)10(21)5-8/h3-5H,6-7,21H2,1-2H3,(H2,22,26).
What are the key properties of 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 366.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 70283154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).