tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate

C22H20F2N4O3 — CID 151655083

IUPACtert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nnc2C(N)=O)cc1
InChIInChI=1S/C22H20F2N4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27)
InChIKeyQVIFAIOSIIITMN-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate

tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate (PubChem CID 151655083) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
PubChem CID151655083
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Nametert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nnc2C(N)=O)cc1
InChIInChI=1S/C22H20F2N4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27)
InChIKeyQVIFAIOSIIITMN-UHFFFAOYSA-N
XLogP4.22
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate 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 tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate (CID 151655083) is tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nnc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate?
The InChIKey is QVIFAIOSIIITMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27).
What are the key properties of tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate?
tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate has a molecular weight of 426.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 151655083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).