3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide

C24H18F5N5O3 — CID 142580881

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C24H18F5N5O3/c1-12-3-5-16(23(36)30-10-14-9-15(4-6-17(14)25)37-24(27,28)29)22(26)21(12)18-7-8-20-32-19(31-13(2)35)11-34(20)33-18/h3-9,11H,10H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyRSHCVMPDEIZBFY-UHFFFAOYSA-N
MW519.43 g/mol
LogP4.77
Rot. Bonds6

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide (PubChem CID 142580881) has the molecular formula C24H18F5N5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide
PubChem CID142580881
Molecular FormulaC24H18F5N5O3
Molecular Weight519.43 g/mol
Exact Mass519.13
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C24H18F5N5O3/c1-12-3-5-16(23(36)30-10-14-9-15(4-6-17(14)25)37-24(27,28)29)22(26)21(12)18-7-8-20-32-19(31-13(2)35)11-34(20)33-18/h3-9,11H,10H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyRSHCVMPDEIZBFY-UHFFFAOYSA-N
XLogP4.77
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide (CID 142580881) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide is CC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The InChIKey is RSHCVMPDEIZBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O3/c1-12-3-5-16(23(36)30-10-14-9-15(4-6-17(14)25)37-24(27,28)29)22(26)21(12)18-7-8-20-32-19(31-13(2)35)11-34(20)33-18/h3-9,11H,10H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide has a molecular weight of 519.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 142580881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).