5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide

C24H19F4N5O3 — CID 155074133

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1
InChIInChI=1S/C24H19F4N5O3/c1-13-3-4-15(20-7-8-22-31-21(30-14(2)34)12-33(22)32-20)10-18(13)23(35)29-11-16-9-17(5-6-19(16)25)36-24(26,27)28/h3-10,12H,11H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyQMVOKNDZESMLAS-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.63
Rot. Bonds6

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide (PubChem CID 155074133) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
PubChem CID155074133
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1
InChIInChI=1S/C24H19F4N5O3/c1-13-3-4-15(20-7-8-22-31-21(30-14(2)34)12-33(22)32-20)10-18(13)23(35)29-11-16-9-17(5-6-19(16)25)36-24(26,27)28/h3-10,12H,11H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyQMVOKNDZESMLAS-UHFFFAOYSA-N
XLogP4.63
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide (CID 155074133) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide is CC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The InChIKey is QMVOKNDZESMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3/c1-13-3-4-15(20-7-8-22-31-21(30-14(2)34)12-33(22)32-20)10-18(13)23(35)29-11-16-9-17(5-6-19(16)25)36-24(26,27)28/h3-10,12H,11H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide has a molecular weight of 501.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 155074133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).