2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide

C53H54ClF3N10O8S2 — CID 154940356

About 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide

2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 154940356) has the molecular formula C53H54ClF3N10O8S2 and a molecular weight of 1115.66 g/mol. Its IUPAC name is 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 154940356
• Molecular Formula: C53H54ClF3N10O8S2
• Molecular Weight: 1115.66 g/mol
• Exact Mass: 1114.32
• IUPAC Name: 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C(F)(F)F)cc5COc5ccc(-c6c(C)nc7c(N8CC[C@@H](NS(=O)(=O)c9ccc(Cl)cc9)C8)cc(C)nn67)cc5OC)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C53H54ClF3N10O8S2/c1-30-22-42(64-20-18-39(27-64)62-76(68,69)41-13-11-38(54)12-14-41)51-59-33(4)50(67(51)61-30)35-9-16-45(47(26-35)74-7)75-29-36-24-37(53(55,56)57)10-17-48(36)77(70,71)63-40-19-21-65(28-40)43-23-31(2)60-66-49(32(3)58-52(43)66)34-8-15-44(72-5)46(25-34)73-6/h8-17,22-26,39-40,62-63H,18-21,27-29H2,1-7H3/t39-,40-/m1/s1
• InChIKey: ORBZFUCYJBPNHB-XRSDMRJBSA-N
• XLogP: 8.73
• TPSA: 196.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.66
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 154940356) is 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C(F)(F)F)cc5COc5ccc(-c6c(C)nc7c(N8CC[C@@H](NS(=O)(=O)c9ccc(Cl)cc9)C8)cc(C)nn67)cc5OC)C4)cc(C)nn23)cc1OC.

What is the InChIKey of 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is ORBZFUCYJBPNHB-XRSDMRJBSA-N. The full InChI is InChI=1S/C53H54ClF3N10O8S2/c1-30-22-42(64-20-18-39(27-64)62-76(68,69)41-13-11-38(54)12-14-41)51-59-33(4)50(67(51)61-30)35-9-16-45(47(26-35)74-7)75-29-36-24-37(53(55,56)57)10-17-48(36)77(70,71)63-40-19-21-65(28-40)43-23-31(2)60-66-49(32(3)58-52(43)66)34-8-15-44(72-5)46(25-34)73-6/h8-17,22-26,39-40,62-63H,18-21,27-29H2,1-7H3/t39-,40-/m1/s1.

What are the key properties of 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide?

2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1115.66 g/mol, XLogP of 8.73, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 154940356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).