N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C26H31F3N6O2S — CID 56928804

IUPACN-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCN4CCOCC4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H31F3N6O2S/c1-17-14-18(2-5-20(17)25(36)32-19-3-4-19)22-16-31-24-21(30-7-6-26(27,28)29)15-23(33-35(22)24)38-13-10-34-8-11-37-12-9-34/h2,5,14-16,19,30H,3-4,6-13H2,1H3,(H,32,36)
InChIKeyLGDIKVFBMZOYMI-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.39
Rot. Bonds10

About N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 56928804) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID56928804
Molecular FormulaC26H31F3N6O2S
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC NameN-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCN4CCOCC4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H31F3N6O2S/c1-17-14-18(2-5-20(17)25(36)32-19-3-4-19)22-16-31-24-21(30-7-6-26(27,28)29)15-23(33-35(22)24)38-13-10-34-8-11-37-12-9-34/h2,5,14-16,19,30H,3-4,6-13H2,1H3,(H,32,36)
InChIKeyLGDIKVFBMZOYMI-UHFFFAOYSA-N
XLogP4.39
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide 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-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 56928804) is N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCN4CCOCC4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is LGDIKVFBMZOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c1-17-14-18(2-5-20(17)25(36)32-19-3-4-19)22-16-31-24-21(30-7-6-26(27,28)29)15-23(33-35(22)24)38-13-10-34-8-11-37-12-9-34/h2,5,14-16,19,30H,3-4,6-13H2,1H3,(H,32,36).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 548.64 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 56928804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).