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

C27H26N4O5 — CID 20791598

IUPACethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COCCOC
InChIInChI=1S/C27H26N4O5/c1-3-35-27(32)23-17-31-26(24(23)18-34-14-13-33-2)25(19(15-28)16-29-31)30-20-9-11-22(12-10-20)36-21-7-5-4-6-8-21/h4-12,16-17,30H,3,13-14,18H2,1-2H3
InChIKeyKFMRYMVQQFVLPX-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.08
Rot. Bonds11

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

ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791598) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791598
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Nameethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COCCOC
InChIInChI=1S/C27H26N4O5/c1-3-35-27(32)23-17-31-26(24(23)18-34-14-13-33-2)25(19(15-28)16-29-31)30-20-9-11-22(12-10-20)36-21-7-5-4-6-8-21/h4-12,16-17,30H,3,13-14,18H2,1-2H3
InChIKeyKFMRYMVQQFVLPX-UHFFFAOYSA-N
XLogP5.08
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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-(ethoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791599
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
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
3-cyano-5-methyl-N-(2-morpholinoethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791598) is ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COCCOC.
What is the InChIKey of ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is KFMRYMVQQFVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-3-35-27(32)23-17-31-26(24(23)18-34-14-13-33-2)25(19(15-28)16-29-31)30-20-9-11-22(12-10-20)36-21-7-5-4-6-8-21/h4-12,16-17,30H,3,13-14,18H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(2-methoxyethoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).