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

C52H53F5N14O6S4 — CID 158909967

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;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;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 158909967) has the molecular formula C52H53F5N14O6S4 and a molecular weight of 1193.35 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;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;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: 158909967
• Molecular Formula: C52H53F5N14O6S4
• Molecular Weight: 1193.35 g/mol
• Exact Mass: 1192.31
• 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;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)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
• InChI: InChI=1S/C27H25F4N7O3S2.C25H28FN7O3S2/c1-36(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/h5-10,16H,3-4,11-12,14-15H2,1-2H3;3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34)
• InChIKey: JGNFGKIFYPHNAH-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 251.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.35
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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;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;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 158909967) 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;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;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;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)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;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 JGNFGKIFYPHNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3S2.C25H28FN7O3S2/c1-36(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/h5-10,16H,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;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;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 1193.35 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 19 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;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 158909967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).