N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide

C22H20FN5OS — CID 59759517

IUPACN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1cc(-c2c(-c3ccc(F)c(C)c3)nc3cccnn23)ccn1
InChIInChI=1S/C22H20FN5OS/c1-14-12-15(5-6-17(14)23)21-22(28-19(27-21)4-3-9-25-28)16-7-10-24-18(13-16)26-20(29)8-11-30-2/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,24,26,29)
InChIKeyJOHLXEFHFODGCN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide

N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide (PubChem CID 59759517) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide
PubChem CID59759517
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1cc(-c2c(-c3ccc(F)c(C)c3)nc3cccnn23)ccn1
InChIInChI=1S/C22H20FN5OS/c1-14-12-15(5-6-17(14)23)21-22(28-19(27-21)4-3-9-25-28)16-7-10-24-18(13-16)26-20(29)8-11-30-2/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,24,26,29)
InChIKeyJOHLXEFHFODGCN-UHFFFAOYSA-N
XLogP4.60
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide (CID 59759517) is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide is CSCCC(=O)Nc1cc(-c2c(-c3ccc(F)c(C)c3)nc3cccnn23)ccn1.
What is the InChIKey of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide?
The InChIKey is JOHLXEFHFODGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-12-15(5-6-17(14)23)21-22(28-19(27-21)4-3-9-25-28)16-7-10-24-18(13-16)26-20(29)8-11-30-2/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,24,26,29).
What are the key properties of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide?
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide has a molecular weight of 421.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 59759517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).