ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C26H20FN3O5 — CID 69239355

IUPACethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(C(=O)OCc4ccccc4)cc3F)c2c1C
InChIInChI=1S/C26H20FN3O5/c1-3-33-26(32)20-14-30-23(16(20)2)24(19(12-28)13-29-30)35-22-10-9-18(11-21(22)27)25(31)34-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3
InChIKeyBWIMIMNNMFFFHG-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.98
Rot. Bonds7

About ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 69239355) has the molecular formula C26H20FN3O5 and a molecular weight of 473.46 g/mol. Its IUPAC name is ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID69239355
Molecular FormulaC26H20FN3O5
Molecular Weight473.46 g/mol
Exact Mass473.14
IUPAC Nameethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(C(=O)OCc4ccccc4)cc3F)c2c1C
InChIInChI=1S/C26H20FN3O5/c1-3-33-26(32)20-14-30-23(16(20)2)24(19(12-28)13-29-30)35-22-10-9-18(11-21(22)27)25(31)34-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3
InChIKeyBWIMIMNNMFFFHG-UHFFFAOYSA-N
XLogP4.98
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 69239355) is ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(C(=O)OCc4ccccc4)cc3F)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is BWIMIMNNMFFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5/c1-3-33-26(32)20-14-30-23(16(20)2)24(19(12-28)13-29-30)35-22-10-9-18(11-21(22)27)25(31)34-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 69239355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).