4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile

C22H24F3N5O — CID 69019314

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C#N)c(NC4CCNCC4)c3)c2C1
InChIInChI=1S/C22H24F3N5O/c1-21(2)10-17-19(18(31)11-21)20(22(23,24)25)29-30(17)15-4-3-13(12-26)16(9-15)28-14-5-7-27-8-6-14/h3-4,9,14,27-28H,5-8,10-11H2,1-2H3
InChIKeyGGOFLCZKYBBWNW-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.08
Rot. Bonds3

About 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile (PubChem CID 69019314) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
PubChem CID69019314
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C#N)c(NC4CCNCC4)c3)c2C1
InChIInChI=1S/C22H24F3N5O/c1-21(2)10-17-19(18(31)11-21)20(22(23,24)25)29-30(17)15-4-3-13(12-26)16(9-15)28-14-5-7-27-8-6-14/h3-4,9,14,27-28H,5-8,10-11H2,1-2H3
InChIKeyGGOFLCZKYBBWNW-UHFFFAOYSA-N
XLogP4.08
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile with MolForge

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Related Compounds

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile
CID 68720773
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 68720876
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-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
CID 69275601
ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 69023441
2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 69019085
2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile
CID 141281123
2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 118214926
2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 70283154
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

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile (CID 69019314) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C#N)c(NC4CCNCC4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile?
The InChIKey is GGOFLCZKYBBWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-21(2)10-17-19(18(31)11-21)20(22(23,24)25)29-30(17)15-4-3-13(12-26)16(9-15)28-14-5-7-27-8-6-14/h3-4,9,14,27-28H,5-8,10-11H2,1-2H3.
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile has a molecular weight of 431.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(piperidin-4-ylamino)benzonitrile is sourced from PubChem (CID 69019314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).