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

C23H16F5N5O3 — CID 155089163

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3cccc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C23H16F5N5O3/c1-12(34)30-19-11-33-20(31-19)8-7-18(32-33)15-3-2-4-16(21(15)25)22(35)29-10-13-9-14(5-6-17(13)24)36-23(26,27)28/h2-9,11H,10H2,1H3,(H,29,35)(H,30,34)
InChIKeyAAKFJZRYRJEPGW-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.46
Rot. Bonds6

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

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 155089163) has the molecular formula C23H16F5N5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID155089163
Molecular FormulaC23H16F5N5O3
Molecular Weight505.40 g/mol
Exact Mass505.12
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3cccc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C23H16F5N5O3/c1-12(34)30-19-11-33-20(31-19)8-7-18(32-33)15-3-2-4-16(21(15)25)22(35)29-10-13-9-14(5-6-17(13)24)36-23(26,27)28/h2-9,11H,10H2,1H3,(H,29,35)(H,30,34)
InChIKeyAAKFJZRYRJEPGW-UHFFFAOYSA-N
XLogP4.46
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.46
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]benzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide (CID 155089163) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-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)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide is CC(=O)Nc1cn2nc(-c3cccc(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]benzamide?
The InChIKey is AAKFJZRYRJEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O3/c1-12(34)30-19-11-33-20(31-19)8-7-18(32-33)15-3-2-4-16(21(15)25)22(35)29-10-13-9-14(5-6-17(13)24)36-23(26,27)28/h2-9,11H,10H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 505.40 g/mol, XLogP of 4.46, 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]benzamide is sourced from PubChem (CID 155089163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).