ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate

C26H24N4O4 — CID 20791599

IUPACethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOCc1c(C(=O)OCC)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C26H24N4O4/c1-3-32-17-23-22(26(31)33-4-2)16-30-25(23)24(18(14-27)15-28-30)29-19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,15-16,29H,3-4,17H2,1-2H3
InChIKeyVJTOVJXQBJEOBW-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.46
Rot. Bonds9

About ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791599) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791599
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Nameethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOCc1c(C(=O)OCC)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C26H24N4O4/c1-3-32-17-23-22(26(31)33-4-2)16-30-25(23)24(18(14-27)15-28-30)29-19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,15-16,29H,3-4,17H2,1-2H3
InChIKeyVJTOVJXQBJEOBW-UHFFFAOYSA-N
XLogP5.46
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate 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

3-acetamido-N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 20791535
ethyl 3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791586
ethyl 3-cyano-5-((2-methoxyethoxy)methyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791598
3-Cyano-5-hydroxymethyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-6-carboxylic Acid Ethyl Ester
CID 20791601
ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791602
Ethyl 4-[4-(4-chlorophenoxy)anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791615
ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
3-Cyano-5-methyl-4-(4-phenoxy-phenylamino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid ethyl ester
CID 21025113
3-Cyano-5-methyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179466
N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 22179588
3-cyano-N,5-dimethyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791599) is ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOCc1c(C(=O)OCC)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is VJTOVJXQBJEOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-32-17-23-22(26(31)33-4-2)16-30-25(23)24(18(14-27)15-28-30)29-19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,15-16,29H,3-4,17H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).