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

C23H15ClF5N5O3 — CID 166931435

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C23H15ClF5N5O3/c1-11(35)31-18-10-34-19(32-18)7-6-17(33-34)14-3-4-15(24)20(21(14)26)22(36)30-9-12-8-13(2-5-16(12)25)37-23(27,28)29/h2-8,10H,9H2,1H3,(H,30,36)(H,31,35)
InChIKeyDSMRQPDEBHJKBM-UHFFFAOYSA-N
MW539.85 g/mol
LogP5.11
Rot. Bonds6

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

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 166931435) has the molecular formula C23H15ClF5N5O3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID166931435
Molecular FormulaC23H15ClF5N5O3
Molecular Weight539.85 g/mol
Exact Mass539.08
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C23H15ClF5N5O3/c1-11(35)31-18-10-34-19(32-18)7-6-17(33-34)14-3-4-15(24)20(21(14)26)22(36)30-9-12-8-13(2-5-16(12)25)37-23(27,28)29/h2-8,10H,9H2,1H3,(H,30,36)(H,31,35)
InChIKeyDSMRQPDEBHJKBM-UHFFFAOYSA-N
XLogP5.11
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
CID 166931537
2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 166931521
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
CID 155089158
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxybenzamide
CID 142580852
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-ethyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 142580862
tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] phosphate
CID 155074336
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide
CID 166931505
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 155606953
5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
CID 154697468
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 155074388
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 155074269
[2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate
CID 166931439

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide (CID 166931435) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide is CC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is DSMRQPDEBHJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF5N5O3/c1-11(35)31-18-10-34-19(32-18)7-6-17(33-34)14-3-4-15(24)20(21(14)26)22(36)30-9-12-8-13(2-5-16(12)25)37-23(27,28)29/h2-8,10H,9H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 539.85 g/mol, XLogP of 5.11, 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)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 166931435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).