ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate

C31H34F3N5O5 — CID 118422086

About ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 118422086) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate
• PubChem CID: 118422086
• Molecular Formula: C31H34F3N5O5
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.25
• IUPAC Name: ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate
• SMILES: CCOC(=O)c1cn2nc(N3C(CC)CC[C@H]3CCOCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)ccc2n1
• InChI: InChI=1S/C31H34F3N5O5/c1-3-20-11-12-21(39(20)27-14-13-26-35-24(17-38(26)36-27)30(40)42-4-2)15-16-41-18-23-28(37-44-29(23)19-9-10-19)22-7-5-6-8-25(22)43-31(32,33)34/h5-8,13-14,17,19-21H,3-4,9-12,15-16,18H2,1-2H3/t20?,21-/m0/s1
• InChIKey: GKIKMCBDRYHIKZ-LBAQZLPGSA-N
• XLogP: 6.69
• TPSA: 104.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The IUPAC name of ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 118422086) is ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

What is the SMILES notation for ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The canonical SMILES for ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cn2nc(N3C(CC)CC[C@H]3CCOCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)ccc2n1.

What is the InChIKey of ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The InChIKey is GKIKMCBDRYHIKZ-LBAQZLPGSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-3-20-11-12-21(39(20)27-14-13-26-35-24(17-38(26)36-27)30(40)42-4-2)15-16-41-18-23-28(37-44-29(23)19-9-10-19)22-7-5-6-8-25(22)43-31(32,33)34/h5-8,13-14,17,19-21H,3-4,9-12,15-16,18H2,1-2H3/t20?,21-/m0/s1.

What are the key properties of ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 613.64 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 118422086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).