N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide

C28H24F5N5O2 — CID 123987820

IUPACN-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cccc(F)c4F)nn23)ccc1C(=O)N(C)C1CC1
InChIInChI=1S/C28H24F5N5O2/c1-15-12-16(6-9-18(15)27(40)37(2)17-7-8-17)23-14-35-26-22(34-11-10-28(31,32)33)13-21(36-38(23)26)25(39)19-4-3-5-20(29)24(19)30/h3-6,9,12-14,17,34H,7-8,10-11H2,1-2H3
InChIKeyNLCSHYGMCBQCPP-UHFFFAOYSA-N
MW557.52 g/mol
LogP5.81
Rot. Bonds8

About N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide

N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide (PubChem CID 123987820) has the molecular formula C28H24F5N5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide
PubChem CID123987820
Molecular FormulaC28H24F5N5O2
Molecular Weight557.52 g/mol
Exact Mass557.19
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cccc(F)c4F)nn23)ccc1C(=O)N(C)C1CC1
InChIInChI=1S/C28H24F5N5O2/c1-15-12-16(6-9-18(15)27(40)37(2)17-7-8-17)23-14-35-26-22(34-11-10-28(31,32)33)13-21(36-38(23)26)25(39)19-4-3-5-20(29)24(19)30/h3-6,9,12-14,17,34H,7-8,10-11H2,1-2H3
InChIKeyNLCSHYGMCBQCPP-UHFFFAOYSA-N
XLogP5.81
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-[6-[(2,3-difluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 144755697
N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66692036
N-cyclopropyl-4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691054
N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 78320750
2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
CID 160706257
N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66692170
N-cyclopropyl-4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691442
N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928911
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56929379
2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
CID 149392930
N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56928909
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 159842603

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide (CID 123987820) is N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cccc(F)c4F)nn23)ccc1C(=O)N(C)C1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide?
The InChIKey is NLCSHYGMCBQCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N5O2/c1-15-12-16(6-9-18(15)27(40)37(2)17-7-8-17)23-14-35-26-22(34-11-10-28(31,32)33)13-21(36-38(23)26)25(39)19-4-3-5-20(29)24(19)30/h3-6,9,12-14,17,34H,7-8,10-11H2,1-2H3.
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide has a molecular weight of 557.52 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 123987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).