3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

C23H19N5O2 — CID 22179713

IUPAC3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O2/c1-15-20(23(29)25-2)14-28-22(15)21(16(12-24)13-26-28)27-17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-11,13-14,27H,1-2H3,(H,25,29)
InChIKeyYFJCXXFMZOVKGR-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.41
Rot. Bonds5

About 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 22179713) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID22179713
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O2/c1-15-20(23(29)25-2)14-28-22(15)21(16(12-24)13-26-28)27-17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-11,13-14,27H,1-2H3,(H,25,29)
InChIKeyYFJCXXFMZOVKGR-UHFFFAOYSA-N
XLogP4.41
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 22179713) is 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is CNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is YFJCXXFMZOVKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-15-20(23(29)25-2)14-28-22(15)21(16(12-24)13-26-28)27-17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-11,13-14,27H,1-2H3,(H,25,29).
What are the key properties of 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,5-dimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 22179713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).