N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

C24H18F2N6O5 — CID 166505736

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc3c(c2)NC(=O)C3)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H18F2N6O5/c1-2-31(14-5-6-16-17(9-14)37-24(25,26)36-16)19(34)10-32-23(35)22-21(27-11-28-22)20(30-32)13-4-3-12-8-18(33)29-15(12)7-13/h3-7,9,11H,2,8,10H2,1H3,(H,27,28)(H,29,33)
InChIKeyUDVHCSOCKOITGR-UHFFFAOYSA-N
MW508.44 g/mol
LogP2.66
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505736) has the molecular formula C24H18F2N6O5 and a molecular weight of 508.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
PubChem CID166505736
Molecular FormulaC24H18F2N6O5
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc3c(c2)NC(=O)C3)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H18F2N6O5/c1-2-31(14-5-6-16-17(9-14)37-24(25,26)36-16)19(34)10-32-23(35)22-21(27-11-28-22)20(30-32)13-4-3-12-8-18(33)29-15(12)7-13/h3-7,9,11H,2,8,10H2,1H3,(H,27,28)(H,29,33)
InChIKeyUDVHCSOCKOITGR-UHFFFAOYSA-N
XLogP2.66
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide
CID 166505503
2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505634
2-[7-(4-cyano-3-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505770
2-[7-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505539
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505637
2-[7-[3-chloro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505363
2-[7-(3-cyano-5-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505856
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505386
2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 167260482
N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3,5-dimethylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505376
2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505459
2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505421

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505736) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is CCN(C(=O)Cn1nc(-c2ccc3c(c2)NC(=O)C3)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?
The InChIKey is UDVHCSOCKOITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O5/c1-2-31(14-5-6-16-17(9-14)37-24(25,26)36-16)19(34)10-32-23(35)22-21(27-11-28-22)20(30-32)13-4-3-12-8-18(33)29-15(12)7-13/h3-7,9,11H,2,8,10H2,1H3,(H,27,28)(H,29,33).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 508.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).