3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide

C50H55N11O7S — CID 142400731

About 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide

3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide (PubChem CID 142400731) has the molecular formula C50H55N11O7S and a molecular weight of 954.13 g/mol. Its IUPAC name is 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide
• PubChem CID: 142400731
• Molecular Formula: C50H55N11O7S
• Molecular Weight: 954.13 g/mol
• Exact Mass: 953.40
• IUPAC Name: 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide
• SMILES: COc1ccc(-c2c(C)nc3c(N4CCCC(NC(=O)CCOc5ccc(-c6c(C)nc7c(N8CC[C@@H](NS(=O)(=O)c9ccc(C#N)cc9)C8)cc(C)nn67)cc5OC)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C50H55N11O7S/c1-30-23-40(49-52-32(3)47(60(49)55-30)35-12-16-42(65-5)44(25-35)66-6)58-20-8-9-37(28-58)54-46(62)19-22-68-43-17-13-36(26-45(43)67-7)48-33(4)53-50-41(24-31(2)56-61(48)50)59-21-18-38(29-59)57-69(63,64)39-14-10-34(27-51)11-15-39/h10-17,23-26,37-38,57H,8-9,18-22,28-29H2,1-7H3,(H,54,62)/t37?,38-/m1/s1
• InChIKey: QXUBCGLSOJOGIJ-YWIOZPJLSA-N
• XLogP: 6.35
• TPSA: 202.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.13
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide (CID 142400731) is 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide is COc1ccc(-c2c(C)nc3c(N4CCCC(NC(=O)CCOc5ccc(-c6c(C)nc7c(N8CC[C@@H](NS(=O)(=O)c9ccc(C#N)cc9)C8)cc(C)nn67)cc5OC)C4)cc(C)nn23)cc1OC.

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

The InChIKey is QXUBCGLSOJOGIJ-YWIOZPJLSA-N. The full InChI is InChI=1S/C50H55N11O7S/c1-30-23-40(49-52-32(3)47(60(49)55-30)35-12-16-42(65-5)44(25-35)66-6)58-20-8-9-37(28-58)54-46(62)19-22-68-43-17-13-36(26-45(43)67-7)48-33(4)53-50-41(24-31(2)56-61(48)50)59-21-18-38(29-59)57-69(63,64)39-14-10-34(27-51)11-15-39/h10-17,23-26,37-38,57H,8-9,18-22,28-29H2,1-7H3,(H,54,62)/t37?,38-/m1/s1.

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

3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide has a molecular weight of 954.13 g/mol, XLogP of 6.35, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 142400731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).