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

C79H78F9N21O9S6 — CID 157312906

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

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile) (PubChem CID 157312906) has the molecular formula C79H78F9N21O9S6 and a molecular weight of 1829.01 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile).

Molecular Properties

• Compound Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile)
• PubChem CID: 157312906
• Molecular Formula: C79H78F9N21O9S6
• Molecular Weight: 1829.01 g/mol
• Exact Mass: 1827.45
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile)
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1)c1c(CCC#N)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1)c1c(CCC#N)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
• InChI: InChI=1S/2C27H25F4N7O3S2.C25H28FN7O3S2/c2*1-36(26-34-22(17-5-7-18(28)8-6-17)23(42-26)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(15-12-16)43(2,40)41;1-31(25-29-21(15-37-25)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)38(2,35)36/h2*5-10,16H,3-4,11-12,14-15H2,1-2H3;3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34)
• InChIKey: BDGBYQDJOHEVOX-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 375.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.01
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile)?

The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile) (CID 157312906) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile).

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

The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile) is CN(c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1)c1c(CCC#N)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1)c1c(CCC#N)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.

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

The InChIKey is BDGBYQDJOHEVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25F4N7O3S2.C25H28FN7O3S2/c2*1-36(26-34-22(17-5-7-18(28)8-6-17)23(42-26)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(15-12-16)43(2,40)41;1-31(25-29-21(15-37-25)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)38(2,35)36/h2*5-10,16H,3-4,11-12,14-15H2,1-2H3;3-6,8,10,15,17H,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-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile)?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile) has a molecular weight of 1829.01 g/mol, XLogP of 13.52, 24 rotatable bonds, 1 hydrogen bond donors, and 29 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-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile) is sourced from PubChem (CID 157312906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).