1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone

C26H25F3N6O2 — CID 171346765

IUPAC1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
SMILESCCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3nn(CC)c4ncnc(N)c34)ccc21
InChIInChI=1S/C26H25F3N6O2/c1-3-15-5-7-19(37-26(27,28)29)12-18(15)13-21(36)34-10-9-16-11-17(6-8-20(16)34)23-22-24(30)31-14-32-25(22)35(4-2)33-23/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H2,30,31,32)
InChIKeySHOAXRUPDAXQRL-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.69
Rot. Bonds6

About 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone

1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171346765) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID171346765
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
SMILESCCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3nn(CC)c4ncnc(N)c34)ccc21
InChIInChI=1S/C26H25F3N6O2/c1-3-15-5-7-19(37-26(27,28)29)12-18(15)13-21(36)34-10-9-16-11-17(6-8-20(16)34)23-22-24(30)31-14-32-25(22)35(4-2)33-23/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H2,30,31,32)
InChIKeySHOAXRUPDAXQRL-UHFFFAOYSA-N
XLogP4.69
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 177376089
1-[5-(4-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 177376106
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 53468253
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
CID 66823605
tert-butyl 4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylamino]-4-oxobutanoate
CID 163392910
4-amino-1-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 177376101
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
CID 66824049
2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 170306537
2-(2-phenyl-1,3-oxazol-4-yl)-1-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 55671842

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone (CID 171346765) is 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone is CCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3nn(CC)c4ncnc(N)c34)ccc21.
What is the InChIKey of 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is SHOAXRUPDAXQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-3-15-5-7-19(37-26(27,28)29)12-18(15)13-21(36)34-10-9-16-11-17(6-8-20(16)34)23-22-24(30)31-14-32-25(22)35(4-2)33-23/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone?
1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 510.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171346765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).