1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate

C45H48F2N12O4S3 — CID 157361920

About 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate

1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 157361920) has the molecular formula C45H48F2N12O4S3 and a molecular weight of 955.16 g/mol. Its IUPAC name is 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate
• PubChem CID: 157361920
• Molecular Formula: C45H48F2N12O4S3
• Molecular Weight: 955.16 g/mol
• Exact Mass: 954.31
• IUPAC Name: 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate
• SMILES: CCc1nc2ccc(N3CCC(O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCC(OS(C)(=O)=O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C23H25FN6O3S2.C22H23FN6OS/c1-4-18-22(28(2)23-26-19(14-34-23)15-5-7-16(24)8-6-15)30-20(25-18)9-10-21(27-30)29-12-11-17(13-29)33-35(3,31)32;1-3-17-21(27(2)22-25-18(13-31-22)14-4-6-15(23)7-5-14)29-19(24-17)8-9-20(26-29)28-11-10-16(30)12-28/h5-10,14,17H,4,11-13H2,1-3H3;4-9,13,16,30H,3,10-12H2,1-2H3
• InChIKey: BISWEKJRTVBFTO-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 162.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.16
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate?

The IUPAC name of 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate (CID 157361920) is 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate.

What is the SMILES notation for 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate?

The canonical SMILES for 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate is CCc1nc2ccc(N3CCC(O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCC(OS(C)(=O)=O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate?

The InChIKey is BISWEKJRTVBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S2.C22H23FN6OS/c1-4-18-22(28(2)23-26-19(14-34-23)15-5-7-16(24)8-6-15)30-20(25-18)9-10-21(27-30)29-12-11-17(13-29)33-35(3,31)32;1-3-17-21(27(2)22-25-18(13-31-22)14-4-6-15(23)7-5-14)29-19(24-17)8-9-20(26-29)28-11-10-16(30)12-28/h5-10,14,17H,4,11-13H2,1-3H3;4-9,13,16,30H,3,10-12H2,1-2H3.

What are the key properties of 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate?

1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 955.16 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-ol;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 157361920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).