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

C22H24F3N5O2 — CID 68720773

IUPAC5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C#N)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C22H24F3N5O2/c1-21(2)8-17-19(18(32)9-21)20(22(23,24)25)29-30(17)13-7-15(16(10-26)27-11-13)28-12-3-5-14(31)6-4-12/h7,11-12,14,28,31H,3-6,8-9H2,1-2H3
InChIKeyPDMJOHZJMZERSG-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.03
Rot. Bonds3

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

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile (PubChem CID 68720773) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile
PubChem CID68720773
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C#N)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C22H24F3N5O2/c1-21(2)8-17-19(18(32)9-21)20(22(23,24)25)29-30(17)13-7-15(16(10-26)27-11-13)28-12-3-5-14(31)6-4-12/h7,11-12,14,28,31H,3-6,8-9H2,1-2H3
InChIKeyPDMJOHZJMZERSG-UHFFFAOYSA-N
XLogP4.03
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
CID 69019314
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-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
CID 69275601
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-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 68720876
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
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-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 70283154
[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-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
2-[(4-hydroxycyclohexyl)amino]-4-[3-(trifluoromethyl)indazol-1-yl]benzonitrile
CID 141281123
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 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile (CID 68720773) is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C#N)c(NC4CCC(O)CC4)c3)c2C1.
What is the InChIKey of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile?
The InChIKey is PDMJOHZJMZERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-21(2)8-17-19(18(32)9-21)20(22(23,24)25)29-30(17)13-7-15(16(10-26)27-11-13)28-12-3-5-14(31)6-4-12/h7,11-12,14,28,31H,3-6,8-9H2,1-2H3.
What are the key properties of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile?
5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile has a molecular weight of 447.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile is sourced from PubChem (CID 68720773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).