3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)

C75H85F3N18O10S6 — CID 157305322

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol) (PubChem CID 157305322) has the molecular formula C75H85F3N18O10S6 and a molecular weight of 1648.02 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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol).

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)
• PubChem CID: 157305322
• Molecular Formula: C75H85F3N18O10S6
• Molecular Weight: 1648.02 g/mol
• Exact Mass: 1646.50
• 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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCCO)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCCO)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
• InChI: InChI=1S/C25H27FN6O4S2.2C25H29FN6O3S2/c1-30(25-28-21(15-37-25)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(14-12-17)38(2,35)36;2*1-30(25-28-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-15-33)27-23-10-9-20(29-32(23)24)18-11-13-31(14-12-18)37(2,34)35/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34);2*5-10,16,18,33H,3-4,11-15H2,1-2H3
• InChIKey: BCJYUSHFPXPFNU-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 328.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.02
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)?

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol) (CID 157305322) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol).

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)?

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol) is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCCO)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCCO)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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)?

The InChIKey is BCJYUSHFPXPFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S2.2C25H29FN6O3S2/c1-30(25-28-21(15-37-25)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(14-12-17)38(2,35)36;2*1-30(25-28-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-15-33)27-23-10-9-20(29-32(23)24)18-11-13-31(14-12-18)37(2,34)35/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34);2*5-10,16,18,33H,3-4,11-15H2,1-2H3.

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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol)?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol) has a molecular weight of 1648.02 g/mol, XLogP of 11.56, 24 rotatable bonds, 3 hydrogen bond donors, and 27 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]propanoic acid;bis(3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propan-1-ol) is sourced from PubChem (CID 157305322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).