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

C46H48F2N12O5S3 — CID 158372624

About [1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] formate;[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-yl] formate;[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 158372624) has the molecular formula C46H48F2N12O5S3 and a molecular weight of 983.17 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-yl] formate;[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-yl] formate;[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: 158372624
• Molecular Formula: C46H48F2N12O5S3
• Molecular Weight: 983.17 g/mol
• Exact Mass: 982.30
• IUPAC Name: [1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] formate;[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(OC=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.C23H23FN6O2S/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;1-3-18-22(28(2)23-26-19(13-33-23)15-4-6-16(24)7-5-15)30-20(25-18)8-9-21(27-30)29-11-10-17(12-29)32-14-31/h5-10,14,17H,4,11-13H2,1-3H3;4-9,13-14,17H,3,10-12H2,1-2H3
• InChIKey: GUULFQOTIHWIQF-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 168.79 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.17
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-yl] formate;[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-yl] formate;[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 158372624) is [1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] formate;[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-yl] formate;[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-yl] formate;[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(OC=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-yl] formate;[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 GUULFQOTIHWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S2.C23H23FN6O2S/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;1-3-18-22(28(2)23-26-19(13-33-23)15-4-6-16(24)7-5-15)30-20(25-18)8-9-21(27-30)29-11-10-17(12-29)32-14-31/h5-10,14,17H,4,11-13H2,1-3H3;4-9,13-14,17H,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-yl] formate;[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-yl] formate;[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 983.17 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 19 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-yl] formate;[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 158372624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).