3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile

C27H25F4N7OS2 — CID 126690043

About 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile

3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile (PubChem CID 126690043) has the molecular formula C27H25F4N7OS2 and a molecular weight of 603.67 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile
• PubChem CID: 126690043
• Molecular Formula: C27H25F4N7OS2
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.15
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile
• SMILES: CSN1CCC(c2ccc3nc(CCC#N)c(N(C)c4nc(-c5ccc(F)cc5)c(C(=O)C(F)(F)F)s4)n3n2)CC1
• InChI: InChI=1S/C27H25F4N7OS2/c1-36(26-34-22(17-5-7-18(28)8-6-17)23(41-26)24(39)27(29,30)31)25-20(4-3-13-32)33-21-10-9-19(35-38(21)25)16-11-14-37(40-2)15-12-16/h5-10,16H,3-4,11-12,14-15H2,1-2H3
• InChIKey: LQLLPEUKQLISPE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 90.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile?

The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile (CID 126690043) is 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile.

What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile?

The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile is CSN1CCC(c2ccc3nc(CCC#N)c(N(C)c4nc(-c5ccc(F)cc5)c(C(=O)C(F)(F)F)s4)n3n2)CC1.

What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile?

The InChIKey is LQLLPEUKQLISPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7OS2/c1-36(26-34-22(17-5-7-18(28)8-6-17)23(41-26)24(39)27(29,30)31)25-20(4-3-13-32)33-21-10-9-19(35-38(21)25)16-11-14-37(40-2)15-12-16/h5-10,16H,3-4,11-12,14-15H2,1-2H3.

What are the key properties of 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile?

3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile has a molecular weight of 603.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile is sourced from PubChem (CID 126690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).