2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

C22H16ClF2N5O5 — CID 166505741

IUPAC2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc(O)c(Cl)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H16ClF2N5O5/c1-2-29(12-4-6-15-16(8-12)35-22(24,25)34-15)17(32)9-30-21(33)20-19(26-10-27-20)18(28-30)11-3-5-14(31)13(23)7-11/h3-8,10,31H,2,9H2,1H3,(H,26,27)
InChIKeyDKVLIIOYTNGZEV-UHFFFAOYSA-N
MW503.85 g/mol
LogP3.52
Rot. Bonds5

About 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (PubChem CID 166505741) has the molecular formula C22H16ClF2N5O5 and a molecular weight of 503.85 g/mol. Its IUPAC name is 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
PubChem CID166505741
Molecular FormulaC22H16ClF2N5O5
Molecular Weight503.85 g/mol
Exact Mass503.08
IUPAC Name2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc(O)c(Cl)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H16ClF2N5O5/c1-2-29(12-4-6-15-16(8-12)35-22(24,25)34-15)17(32)9-30-21(33)20-19(26-10-27-20)18(28-30)11-3-5-14(31)13(23)7-11/h3-8,10,31H,2,9H2,1H3,(H,26,27)
InChIKeyDKVLIIOYTNGZEV-UHFFFAOYSA-N
XLogP3.52
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
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-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-(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
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
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-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
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-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505775
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-chloro-4-[5-[2-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-7-yl]-N,N-dimethylbenzamide
CID 166505427

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide?
The IUPAC name of 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (CID 166505741) is 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide?
The canonical SMILES for 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is CCN(C(=O)Cn1nc(-c2ccc(O)c(Cl)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide?
The InChIKey is DKVLIIOYTNGZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O5/c1-2-29(12-4-6-15-16(8-12)35-22(24,25)34-15)17(32)9-30-21(33)20-19(26-10-27-20)18(28-30)11-3-5-14(31)13(23)7-11/h3-8,10,31H,2,9H2,1H3,(H,26,27).
What are the key properties of 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide?
2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide has a molecular weight of 503.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is sourced from PubChem (CID 166505741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).