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

C25H27FN6O2S2 — CID 126690117

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

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (PubChem CID 126690117) has the molecular formula C25H27FN6O2S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• PubChem CID: 126690117
• Molecular Formula: C25H27FN6O2S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• SMILES: CSN1CCC(c2ccc3nc(CCC(=O)O)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1
• InChI: InChI=1S/C25H27FN6O2S2/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(35-2)14-12-17/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34)
• InChIKey: FMMJHSYPWTVWNZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (CID 126690117) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is CSN1CCC(c2ccc3nc(CCC(=O)O)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1.

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

The InChIKey is FMMJHSYPWTVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S2/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(35-2)14-12-17/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-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid has a molecular weight of 526.66 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is sourced from PubChem (CID 126690117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).