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

C23H16ClF4N5O3 — CID 155090052

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4ccc(OC(F)(F)F)cc4)c3F)ccc2n1
InChIInChI=1S/C23H16ClF4N5O3/c1-12(34)30-18-11-33-19(31-18)9-8-17(32-33)15-6-7-16(24)20(21(15)25)22(35)29-10-13-2-4-14(5-3-13)36-23(26,27)28/h2-9,11H,10H2,1H3,(H,29,35)(H,30,34)
InChIKeyOLRDESKFMOHURK-UHFFFAOYSA-N
MW521.86 g/mol
LogP4.98
Rot. Bonds6

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

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 155090052) has the molecular formula C23H16ClF4N5O3 and a molecular weight of 521.86 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID155090052
Molecular FormulaC23H16ClF4N5O3
Molecular Weight521.86 g/mol
Exact Mass521.09
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4ccc(OC(F)(F)F)cc4)c3F)ccc2n1
InChIInChI=1S/C23H16ClF4N5O3/c1-12(34)30-18-11-33-19(31-18)9-8-17(32-33)15-6-7-16(24)20(21(15)25)22(35)29-10-13-2-4-14(5-3-13)36-23(26,27)28/h2-9,11H,10H2,1H3,(H,29,35)(H,30,34)
InChIKeyOLRDESKFMOHURK-UHFFFAOYSA-N
XLogP4.98
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 54.98
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)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 155090052) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is CC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4ccc(OC(F)(F)F)cc4)c3F)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is OLRDESKFMOHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O3/c1-12(34)30-18-11-33-19(31-18)9-8-17(32-33)15-6-7-16(24)20(21(15)25)22(35)29-10-13-2-4-14(5-3-13)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)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 521.86 g/mol, XLogP of 4.98, 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-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 155090052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).