tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C30H36F3IN6O4 — CID 121427626

About tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 121427626) has the molecular formula C30H36F3IN6O4 and a molecular weight of 728.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 121427626
• Molecular Formula: C30H36F3IN6O4
• Molecular Weight: 728.55 g/mol
• Exact Mass: 728.18
• IUPAC Name: tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1c(Cc2c(CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c(I)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C30H36F3IN6O4/c1-18-19(7-5-8-20(18)30(31,32)33)15-24-22(17-35-27(41)23-9-6-10-39(23)28(42)44-29(2,3)4)36-26-21(34)16-25(37-40(24)26)38-11-13-43-14-12-38/h5,7-8,16,23H,6,9-15,17H2,1-4H3,(H,35,41)/t23-/m0/s1
• InChIKey: PDKNJNNYVYQTGJ-QHCPKHFHSA-N
• XLogP: 5.10
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 121427626) is tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1c(Cc2c(CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c(I)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PDKNJNNYVYQTGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36F3IN6O4/c1-18-19(7-5-8-20(18)30(31,32)33)15-24-22(17-35-27(41)23-9-6-10-39(23)28(42)44-29(2,3)4)36-26-21(34)16-25(37-40(24)26)38-11-13-43-14-12-38/h5,7-8,16,23H,6,9-15,17H2,1-4H3,(H,35,41)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 728.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[8-iodo-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121427626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).