methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate

C32H32F2N6O3S — CID 166676624

About methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate

methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 166676624) has the molecular formula C32H32F2N6O3S and a molecular weight of 618.71 g/mol. Its IUPAC name is methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 166676624
• Molecular Formula: C32H32F2N6O3S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.22
• IUPAC Name: methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2CCC(/C=N/C(=O)c3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5SC)nn34)C2)c1
• InChI: InChI=1S/C32H32F2N6O3S/c1-43-32(42)22-5-3-4-20(12-22)17-38-11-10-21(18-38)15-36-31(41)27-16-35-29-8-9-30(37-40(27)29)39-19-24(34)14-26(39)25-13-23(33)6-7-28(25)44-2/h3-9,12-13,15-16,21,24,26H,10-11,14,17-19H2,1-2H3/b36-15+/t21?,24-,26+/m0/s1
• InChIKey: OKIZYGFALIVBEY-RGYFLPKFSA-N
• XLogP: 5.40
• TPSA: 92.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate (CID 166676624) is methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC(/C=N/C(=O)c3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5SC)nn34)C2)c1.

What is the InChIKey of methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate?

The InChIKey is OKIZYGFALIVBEY-RGYFLPKFSA-N. The full InChI is InChI=1S/C32H32F2N6O3S/c1-43-32(42)22-5-3-4-20(12-22)17-38-11-10-21(18-38)15-36-31(41)27-16-35-29-8-9-30(37-40(27)29)39-19-24(34)14-26(39)25-13-23(33)6-7-28(25)44-2/h3-9,12-13,15-16,21,24,26H,10-11,14,17-19H2,1-2H3/b36-15+/t21?,24-,26+/m0/s1.

What are the key properties of methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate?

methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 618.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]iminomethyl]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 166676624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).