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

C31H32F2N6O3S — CID 146405256

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

methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 146405256) has the molecular formula C31H32F2N6O3S and a molecular weight of 606.70 g/mol. Its IUPAC name is methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 146405256
• Molecular Formula: C31H32F2N6O3S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.22
• IUPAC Name: methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2CC[C@H](NC(=O)c3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)cc(SC)c5)nn34)C2)c1
• InChI: InChI=1S/C31H32F2N6O3S/c1-42-31(41)20-5-3-4-19(10-20)16-37-9-8-24(18-37)35-30(40)27-15-34-28-6-7-29(36-39(27)28)38-17-23(33)14-26(38)21-11-22(32)13-25(12-21)43-2/h3-7,10-13,15,23-24,26H,8-9,14,16-18H2,1-2H3,(H,35,40)/t23-,24-,26+/m0/s1
• InChIKey: OIYJJGPQLIAZQG-KYPHJKQUSA-N
• XLogP: 4.67
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate (CID 146405256) is methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC[C@H](NC(=O)c3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)cc(SC)c5)nn34)C2)c1.

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

The InChIKey is OIYJJGPQLIAZQG-KYPHJKQUSA-N. The full InChI is InChI=1S/C31H32F2N6O3S/c1-42-31(41)20-5-3-4-19(10-20)16-37-9-8-24(18-37)35-30(40)27-15-34-28-6-7-29(36-39(27)28)38-17-23(33)14-26(38)21-11-22(32)13-25(12-21)43-2/h3-7,10-13,15,23-24,26H,8-9,14,16-18H2,1-2H3,(H,35,40)/t23-,24-,26+/m0/s1.

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

methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 606.70 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 146405256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).