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

C20H21F3N4O2 — CID 68720876

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
SMILESC[C@@H](O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C20H21F3N4O2/c1-11(28)10-25-14-6-13(5-4-12(14)9-24)27-15-7-19(2,3)8-16(29)17(15)18(26-27)20(21,22)23/h4-6,11,25,28H,7-8,10H2,1-3H3/t11-/m1/s1
InChIKeyYGDDRTXESMIDCZ-LLVKDONJSA-N
MW406.41 g/mol
LogP3.71
Rot. Bonds4

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

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 68720876) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
PubChem CID68720876
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
SMILESC[C@@H](O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C20H21F3N4O2/c1-11(28)10-25-14-6-13(5-4-12(14)9-24)27-15-7-19(2,3)8-16(29)17(15)18(26-27)20(21,22)23/h4-6,11,25,28H,7-8,10H2,1-3H3/t11-/m1/s1
InChIKeyYGDDRTXESMIDCZ-LLVKDONJSA-N
XLogP3.71
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(piperidin-4-ylamino)benzonitrile
CID 69019314
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
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]benzamide
CID 173033588
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-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
CID 69275601
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-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodoanilino)benzamide
CID 126514231
2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 118214926
methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
CID 69021045
N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 151304603

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile (CID 68720876) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile is C[C@@H](O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C#N.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is YGDDRTXESMIDCZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-11(28)10-25-14-6-13(5-4-12(14)9-24)27-15-7-19(2,3)8-16(29)17(15)18(26-27)20(21,22)23/h4-6,11,25,28H,7-8,10H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 406.41 g/mol, XLogP of 3.71, 4 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-[[(2R)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 68720876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).