methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

C22H26F3N5O3 — CID 170598486

About methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 170598486) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
• PubChem CID: 170598486
• Molecular Formula: C22H26F3N5O3
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.20
• IUPAC Name: methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1(Cc2ccc3nc([C@@H](N)C(C4CC4)C4CC4)cn3n2)C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C22H26F3N5O3/c1-33-20(32)21(9-15(22(23,24)25)28-19(21)31)8-13-6-7-16-27-14(10-30(16)29-13)18(26)17(11-2-3-11)12-4-5-12/h6-7,10-12,15,17-18H,2-5,8-9,26H2,1H3,(H,28,31)/t15-,18+,21?/m0/s1
• InChIKey: KMKBWKFXBYZCJD-WTCNWRFRSA-N
• XLogP: 2.32
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 170598486) is methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1(Cc2ccc3nc([C@@H](N)C(C4CC4)C4CC4)cn3n2)C[C@@H](C(F)(F)F)NC1=O.

What is the InChIKey of methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The InChIKey is KMKBWKFXBYZCJD-WTCNWRFRSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-33-20(32)21(9-15(22(23,24)25)28-19(21)31)8-13-6-7-16-27-14(10-30(16)29-13)18(26)17(11-2-3-11)12-4-5-12/h6-7,10-12,15,17-18H,2-5,8-9,26H2,1H3,(H,28,31)/t15-,18+,21?/m0/s1.

What are the key properties of methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 170598486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).