N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide

C23H19N5O2 — CID 22179728

IUPACN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
SMILESCC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O2/c1-15-21(26-16(2)29)14-28-23(15)22(17(12-24)13-25-28)27-18-8-10-20(11-9-18)30-19-6-4-3-5-7-19/h3-11,13-14,27H,1-2H3,(H,26,29)
InChIKeyQVIOSBSLWGPROW-UHFFFAOYSA-N
MW397.44 g/mol
LogP5.01
Rot. Bonds5

About N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide

N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide (PubChem CID 22179728) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
PubChem CID22179728
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC NameN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
SMILESCC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O2/c1-15-21(26-16(2)29)14-28-23(15)22(17(12-24)13-25-28)27-18-8-10-20(11-9-18)30-19-6-4-3-5-7-19/h3-11,13-14,27H,1-2H3,(H,26,29)
InChIKeyQVIOSBSLWGPROW-UHFFFAOYSA-N
XLogP5.01
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide 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 N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The IUPAC name of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide (CID 22179728) is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide.
What is the SMILES notation for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The canonical SMILES for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide is CC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The InChIKey is QVIOSBSLWGPROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-15-21(26-16(2)29)14-28-23(15)22(17(12-24)13-25-28)27-18-8-10-20(11-9-18)30-19-6-4-3-5-7-19/h3-11,13-14,27H,1-2H3,(H,26,29).
What are the key properties of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide has a molecular weight of 397.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide is sourced from PubChem (CID 22179728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).