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

C25H28FN7O2S2 — CID 126689786

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

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide (PubChem CID 126689786) has the molecular formula C25H28FN7O2S2 and a molecular weight of 541.68 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]propanamide.

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]propanamide
• PubChem CID: 126689786
• Molecular Formula: C25H28FN7O2S2
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.17
• 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]propanamide
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)=O)CC3)nn12
• InChI: InChI=1S/C25H28FN7O2S2/c1-31(25-29-21(15-36-25)16-3-5-18(26)6-4-16)24-20(7-9-22(27)34)28-23-10-8-19(30-33(23)24)17-11-13-32(14-12-17)37(2)35/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34)
• InChIKey: KFAGHSDMOPGTCD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 109.72 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	541.68
LogP ≤ 5	3.65
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]propanamide?

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]propanamide (CID 126689786) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide.

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]propanamide?

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]propanamide is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=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]propanamide?

The InChIKey is KFAGHSDMOPGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2S2/c1-31(25-29-21(15-36-25)16-3-5-18(26)6-4-16)24-20(7-9-22(27)34)28-23-10-8-19(30-33(23)24)17-11-13-32(14-12-17)37(2)35/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34).

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]propanamide?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide has a molecular weight of 541.68 g/mol, XLogP of 3.65, 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]propanamide is sourced from PubChem (CID 126689786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).