3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

C25H27FN6O3S2 — CID 126689785

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (PubChem CID 126689785) has the molecular formula C25H27FN6O3S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• PubChem CID: 126689785
• Molecular Formula: C25H27FN6O3S2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)=O)CC3)nn12
• InChI: InChI=1S/C25H27FN6O3S2/c1-30(25-28-21(15-36-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)37(2)35/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34)
• InChIKey: RCBGSUZKECMRGC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (CID 126689785) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)=O)CC3)nn12.

What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The InChIKey is RCBGSUZKECMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S2/c1-30(25-28-21(15-36-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)37(2)35/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34).

What are the key properties of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid has a molecular weight of 542.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is sourced from PubChem (CID 126689785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).