2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C22H17F3N4O2S — CID 18573829

IUPAC2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)ccc3n2)cc1
InChIInChI=1S/C22H17F3N4O2S/c1-31-17-7-5-14(6-8-17)18-12-29-19(27-18)9-10-21(28-29)32-13-20(30)26-16-4-2-3-15(11-16)22(23,24)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyRSECOIOUUYCSNJ-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.15
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18573829) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18573829
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)ccc3n2)cc1
InChIInChI=1S/C22H17F3N4O2S/c1-31-17-7-5-14(6-8-17)18-12-29-19(27-18)9-10-21(28-29)32-13-20(30)26-16-4-2-3-15(11-16)22(23,24)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyRSECOIOUUYCSNJ-UHFFFAOYSA-N
XLogP5.15
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18573829) is 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2cn3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)ccc3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RSECOIOUUYCSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-31-17-7-5-14(6-8-17)18-12-29-19(27-18)9-10-21(28-29)32-13-20(30)26-16-4-2-3-15(11-16)22(23,24)25/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18573829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).