tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane

C29H35FN8O2S — CID 157334528

About tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane (PubChem CID 157334528) has the molecular formula C29H35FN8O2S and a molecular weight of 578.72 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane
• PubChem CID: 157334528
• Molecular Formula: C29H35FN8O2S
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.26
• IUPAC Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane
• SMILES: C.[C-]#[N+]c1sc(N(C)c2c(CC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nn23)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C28H31FN8O2S.CH4/c1-7-20-25(34(6)26-32-23(24(30-5)40-26)18-8-10-19(29)11-9-18)37-21(31-20)12-13-22(33-37)35-14-16-36(17-15-35)27(38)39-28(2,3)4;/h8-13H,7,14-17H2,1-4,6H3;1H4
• InChIKey: BFRJIWNDHYSCNA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 83.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane?

The IUPAC name of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane (CID 157334528) is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane.

What is the SMILES notation for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane?

The canonical SMILES for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane is C.[C-]#[N+]c1sc(N(C)c2c(CC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nn23)nc1-c1ccc(F)cc1.

What is the InChIKey of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane?

The InChIKey is BFRJIWNDHYSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S.CH4/c1-7-20-25(34(6)26-32-23(24(30-5)40-26)18-8-10-19(29)11-9-18)37-21(31-20)12-13-22(33-37)35-14-16-36(17-15-35)27(38)39-28(2,3)4;/h8-13H,7,14-17H2,1-4,6H3;1H4.

What are the key properties of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane?

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane has a molecular weight of 578.72 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 157334528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).