methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate

C23H18F3N5O3 — CID 67980357

IUPACmethyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C23H18F3N5O3/c1-34-21(32)16-6-2-4-14(8-16)17-10-20-27-12-19(31(20)29-11-17)15-5-3-7-18(9-15)30-22(33)28-13-23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,33)
InChIKeyWTYMWMNKOOZOSY-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate

methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate (PubChem CID 67980357) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate
PubChem CID67980357
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Namemethyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C23H18F3N5O3/c1-34-21(32)16-6-2-4-14(8-16)17-10-20-27-12-19(31(20)29-11-17)15-5-3-7-18(9-15)30-22(33)28-13-23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,33)
InChIKeyWTYMWMNKOOZOSY-UHFFFAOYSA-N
XLogP4.53
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]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 methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate?
The IUPAC name of methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate (CID 67980357) is methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate?
The canonical SMILES for methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate is COC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1.
What is the InChIKey of methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate?
The InChIKey is WTYMWMNKOOZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-34-21(32)16-6-2-4-14(8-16)17-10-20-27-12-19(31(20)29-11-17)15-5-3-7-18(9-15)30-22(33)28-13-23(24,25)26/h2-12H,13H2,1H3,(H2,28,30,33).
What are the key properties of methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate?
methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate has a molecular weight of 469.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoate is sourced from PubChem (CID 67980357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).