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

C25H21F2N5O4 — CID 166505376

IUPACN-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
SMILESCc1cc(C)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1
InChIInChI=1S/C25H21F2N5O4/c1-13-7-14(2)9-15(8-13)21-22-23(29-12-28-22)24(34)31(30-21)11-20(33)32(16-3-4-16)17-5-6-18-19(10-17)36-25(26,27)35-18/h5-10,12,16H,3-4,11H2,1-2H3,(H,28,29)
InChIKeyIGXZBPMCILWBLM-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 166505376) has the molecular formula C25H21F2N5O4 and a molecular weight of 493.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID166505376
Molecular FormulaC25H21F2N5O4
Molecular Weight493.47 g/mol
Exact Mass493.16
IUPAC NameN-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
SMILESCc1cc(C)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1
InChIInChI=1S/C25H21F2N5O4/c1-13-7-14(2)9-15(8-13)21-22-23(29-12-28-22)24(34)31(30-21)11-20(33)32(16-3-4-16)17-5-6-18-19(10-17)36-25(26,27)35-18/h5-10,12,16H,3-4,11H2,1-2H3,(H,28,29)
InChIKeyIGXZBPMCILWBLM-UHFFFAOYSA-N
XLogP3.92
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505704
N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505455
2-[7-(4-cyano-3-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505784
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
N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505619
N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 167260042
2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505809
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
2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505863
2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505629
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1.
What is the InChIKey of 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?
The InChIKey is IGXZBPMCILWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O4/c1-13-7-14(2)9-15(8-13)21-22-23(29-12-28-22)24(34)31(30-21)11-20(33)32(16-3-4-16)17-5-6-18-19(10-17)36-25(26,27)35-18/h5-10,12,16H,3-4,11H2,1-2H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 493.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166505376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).