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

C22H22F4N4O2 — CID 69275601

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cc(F)c(C#N)c(N[C@H]4CCC[C@@H]4O)c3)c2C1
InChIInChI=1S/C22H22F4N4O2/c1-21(2)8-16-19(18(32)9-21)20(22(24,25)26)29-30(16)11-6-13(23)12(10-27)15(7-11)28-14-4-3-5-17(14)31/h6-7,14,17,28,31H,3-5,8-9H2,1-2H3/t14-,17-/m0/s1
InChIKeyXGUXAXLIQJYMRF-YOEHRIQHSA-N
MW450.44 g/mol
LogP4.38
Rot. Bonds3

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

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile (PubChem CID 69275601) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
PubChem CID69275601
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cc(F)c(C#N)c(N[C@H]4CCC[C@@H]4O)c3)c2C1
InChIInChI=1S/C22H22F4N4O2/c1-21(2)8-16-19(18(32)9-21)20(22(24,25)26)29-30(16)11-6-13(23)12(10-27)15(7-11)28-14-4-3-5-17(14)31/h6-7,14,17,28,31H,3-5,8-9H2,1-2H3/t14-,17-/m0/s1
InChIKeyXGUXAXLIQJYMRF-YOEHRIQHSA-N
XLogP4.38
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672
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-(piperidin-4-ylamino)benzonitrile
CID 69019314
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 68720876
[(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
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
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-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile
CID 68720414
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
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-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile (CID 69275601) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cc(F)c(C#N)c(N[C@H]4CCC[C@@H]4O)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile?
The InChIKey is XGUXAXLIQJYMRF-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-21(2)8-16-19(18(32)9-21)20(22(24,25)26)29-30(16)11-6-13(23)12(10-27)15(7-11)28-14-4-3-5-17(14)31/h6-7,14,17,28,31H,3-5,8-9H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile has a molecular weight of 450.44 g/mol, XLogP of 4.38, 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-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile is sourced from PubChem (CID 69275601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).