4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile

C22H21F4N3O2 — CID 68720414

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C#N)c(NC4CCOC4)c3)c2C1
InChIInChI=1S/C22H21F4N3O2/c1-21(2)7-18-20(19(30)8-21)15(22(24,25)26)10-29(18)13-5-16(23)14(9-27)17(6-13)28-12-3-4-31-11-12/h5-6,10,12,28H,3-4,7-8,11H2,1-2H3
InChIKeyNDFPUWGFAFENHW-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.86
Rot. Bonds3

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

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile (PubChem CID 68720414) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile
PubChem CID68720414
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C#N)c(NC4CCOC4)c3)c2C1
InChIInChI=1S/C22H21F4N3O2/c1-21(2)7-18-20(19(30)8-21)15(22(24,25)26)10-29(18)13-5-16(23)14(9-27)17(6-13)28-12-3-4-31-11-12/h5-6,10,12,28H,3-4,7-8,11H2,1-2H3
InChIKeyNDFPUWGFAFENHW-UHFFFAOYSA-N
XLogP4.86
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
CID 68721233
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
CID 69275601
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 59828647
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
CID 69019314
5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyridine-2-carbonitrile
CID 68720773
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
6,6-dimethyl-3-(trifluoromethyl)-1-tri(propan-2-yl)silyl-5,7-dihydroindol-4-one
CID 168842271
4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile
CID 68734911
2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 59828733
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 159882915

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile (CID 68720414) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile is CC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C#N)c(NC4CCOC4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile?
The InChIKey is NDFPUWGFAFENHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-21(2)7-18-20(19(30)8-21)15(22(24,25)26)10-29(18)13-5-16(23)14(9-27)17(6-13)28-12-3-4-31-11-12/h5-6,10,12,28H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile has a molecular weight of 435.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile is sourced from PubChem (CID 68720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).