4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C23H20F3N5O2S — CID 66695653

IUPAC4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(O)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C23H20F3N5O2S/c1-13-9-14(5-6-17(13)21(27)33)19-12-29-22-18(28-8-7-23(24,25)26)11-20(30-31(19)22)34-16-4-2-3-15(32)10-16/h2-6,9-12,28,32H,7-8H2,1H3,(H2,27,33)
InChIKeyUMZSGOCUOMEWBM-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.02
Rot. Bonds7

About 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695653) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695653
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(O)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C23H20F3N5O2S/c1-13-9-14(5-6-17(13)21(27)33)19-12-29-22-18(28-8-7-23(24,25)26)11-20(30-31(19)22)34-16-4-2-3-15(32)10-16/h2-6,9-12,28,32H,7-8H2,1H3,(H2,27,33)
InChIKeyUMZSGOCUOMEWBM-UHFFFAOYSA-N
XLogP5.02
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695653) is 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(O)c4)nn23)ccc1C(N)=O.
What is the InChIKey of 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is UMZSGOCUOMEWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-13-9-14(5-6-17(13)21(27)33)19-12-29-22-18(28-8-7-23(24,25)26)11-20(30-31(19)22)34-16-4-2-3-15(32)10-16/h2-6,9-12,28,32H,7-8H2,1H3,(H2,27,33).
What are the key properties of 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 487.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).