4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C24H21F3N6O3 — CID 177376089

IUPAC4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C24H21F3N6O3/c1-2-33-21-19(22(28)29-30-23(21)35)20(31-33)15-6-7-17-14(12-15)8-9-32(17)18(34)11-13-4-3-5-16(10-13)36-24(25,26)27/h3-7,10,12H,2,8-9,11H2,1H3,(H2,28,29)(H,30,35)
InChIKeyXJXFNWCFHFBBNQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.42
Rot. Bonds5

About 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 177376089) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID177376089
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C24H21F3N6O3/c1-2-33-21-19(22(28)29-30-23(21)35)20(31-33)15-6-7-17-14(12-15)8-9-32(17)18(34)11-13-4-3-5-16(10-13)36-24(25,26)27/h3-7,10,12H,2,8-9,11H2,1H3,(H2,28,29)(H,30,35)
InChIKeyXJXFNWCFHFBBNQ-UHFFFAOYSA-N
XLogP3.42
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 177376106
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-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
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
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
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 90299351
2-(3-fluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015740
1-[5-[[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]oxy]-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 170188670
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
ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate
CID 71549286
N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide
CID 163392969

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 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) is 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21.
What is the InChIKey of 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is XJXFNWCFHFBBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-2-33-21-19(22(28)29-30-23(21)35)20(31-33)15-6-7-17-14(12-15)8-9-32(17)18(34)11-13-4-3-5-16(10-13)36-24(25,26)27/h3-7,10,12H,2,8-9,11H2,1H3,(H2,28,29)(H,30,35).
What are the key properties of 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 498.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-3-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 177376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).