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

C23H19F3N6O3 — CID 177376106

IUPAC4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCCn1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C23H19F3N6O3/c1-2-32-19-17(20(27)28-29-21(19)33)18(30-32)13-6-7-16-12(10-13)8-9-31(16)22(34)14-4-3-5-15(11-14)35-23(24,25)26/h3-7,10-11H,2,8-9H2,1H3,(H2,27,28)(H,29,33)
InChIKeyKXEWCSDXLPTVCP-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.49
Rot. Bonds4

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

4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 177376106) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID177376106
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCCn1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C23H19F3N6O3/c1-2-32-19-17(20(27)28-29-21(19)33)18(30-32)13-6-7-16-12(10-13)8-9-31(16)22(34)14-4-3-5-15(11-14)35-23(24,25)26/h3-7,10-11H,2,8-9H2,1H3,(H2,27,28)(H,29,33)
InChIKeyKXEWCSDXLPTVCP-UHFFFAOYSA-N
XLogP3.49
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
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
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-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
CID 171346765
1-[5-(4-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate
CID 71549286
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51129035
[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(3-methylphenyl)methanone
CID 1450308
[3-(difluoromethoxy)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 24655662
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(3-methoxyphenyl)methanone
CID 83210260
(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55760844
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 177376106) is 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-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-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is CCn1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21.
What is the InChIKey of 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is KXEWCSDXLPTVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-2-32-19-17(20(27)28-29-21(19)33)18(30-32)13-6-7-16-12(10-13)8-9-31(16)22(34)14-4-3-5-15(11-14)35-23(24,25)26/h3-7,10-11H,2,8-9H2,1H3,(H2,27,28)(H,29,33).
What are the key properties of 4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-1-ethyl-3-[1-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 484.44 g/mol, XLogP of 3.49, 4 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-[3-(trifluoromethoxy)benzoyl]-2,3-dihydroindol-5-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 177376106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).