4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C46H44BrF6N11O2 — CID 161434183

IUPAC4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H25F3N6O.C20H19BrF3N5O/c1-16-13-17(7-10-20(16)25(36)33-19-8-9-19)22-15-31-24-21(30-12-11-26(27,28)29)14-23(34-35(22)24)32-18-5-3-2-4-6-18;1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)16-10-26-18-15(9-17(21)28-29(16)18)25-7-6-20(22,23)24/h2-7,10,13-15,19,30H,8-9,11-12H2,1H3,(H,32,34)(H,33,36);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)
InChIKeyVYKOLNQOPYPPOZ-UHFFFAOYSA-N
MW976.82 g/mol
LogP10.43
Rot. Bonds14

About 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 161434183) has the molecular formula C46H44BrF6N11O2 and a molecular weight of 976.82 g/mol. Its IUPAC name is 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID161434183
Molecular FormulaC46H44BrF6N11O2
Molecular Weight976.82 g/mol
Exact Mass975.28
IUPAC Name4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H25F3N6O.C20H19BrF3N5O/c1-16-13-17(7-10-20(16)25(36)33-19-8-9-19)22-15-31-24-21(30-12-11-26(27,28)29)14-23(34-35(22)24)32-18-5-3-2-4-6-18;1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)16-10-26-18-15(9-17(21)28-29(16)18)25-7-6-20(22,23)24/h2-7,10,13-15,19,30H,8-9,11-12H2,1H3,(H,32,34)(H,33,36);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)
InChIKeyVYKOLNQOPYPPOZ-UHFFFAOYSA-N
XLogP10.43
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.82
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide with MolForge

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Related Compounds

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CID 153583901
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
N-(3-(3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880106
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 164517431
US9555022, Example 04.34
CID 68002500
N-cyclopropyl-4-[6-(2,5-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735276
N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735278
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735439
N-cyclopropyl-4-[6-[1-(2,5-difluorophenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735442

Frequently Asked Questions

What is the IUPAC name of 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 161434183) is 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccccc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is VYKOLNQOPYPPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O.C20H19BrF3N5O/c1-16-13-17(7-10-20(16)25(36)33-19-8-9-19)22-15-31-24-21(30-12-11-26(27,28)29)14-23(34-35(22)24)32-18-5-3-2-4-6-18;1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)16-10-26-18-15(9-17(21)28-29(16)18)25-7-6-20(22,23)24/h2-7,10,13-15,19,30H,8-9,11-12H2,1H3,(H,32,34)(H,33,36);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30).
What are the key properties of 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 976.82 g/mol, XLogP of 10.43, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-anilino-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 161434183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).