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

C26H21ClF2N6O5 — CID 166505427

IUPAC2-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
SMILESCN(C)C(=O)c1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1Cl
InChIInChI=1S/C26H21ClF2N6O5/c1-33(2)24(37)16-7-3-13(9-17(16)27)21-22-23(31-12-30-22)25(38)34(32-21)11-20(36)35(14-4-5-14)15-6-8-18-19(10-15)40-26(28,29)39-18/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,30,31)
InChIKeyFTUXTFYJGVHBPV-UHFFFAOYSA-N
MW570.94 g/mol
LogP3.66
Rot. Bonds6

About 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

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 (PubChem CID 166505427) has the molecular formula C26H21ClF2N6O5 and a molecular weight of 570.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166505427
Molecular FormulaC26H21ClF2N6O5
Molecular Weight570.94 g/mol
Exact Mass570.12
IUPAC Name2-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
SMILESCN(C)C(=O)c1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1Cl
InChIInChI=1S/C26H21ClF2N6O5/c1-33(2)24(37)16-7-3-13(9-17(16)27)21-22-23(31-12-30-22)25(38)34(32-21)11-20(36)35(14-4-5-14)15-6-8-18-19(10-15)40-26(28,29)39-18/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,30,31)
InChIKeyFTUXTFYJGVHBPV-UHFFFAOYSA-N
XLogP3.66
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.94
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505674
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
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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505619
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-(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-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
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-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 166505613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1Cl.
What is the InChIKey of 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?
The InChIKey is FTUXTFYJGVHBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O5/c1-33(2)24(37)16-7-3-13(9-17(16)27)21-22-23(31-12-30-22)25(38)34(32-21)11-20(36)35(14-4-5-14)15-6-8-18-19(10-15)40-26(28,29)39-18/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 570.94 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166505427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).