3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine

C49H43Br2FN4O11S2-2 — CID 90972345

About 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine

3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine (PubChem CID 90972345) has the molecular formula C49H43Br2FN4O11S2-2 and a molecular weight of 1106.84 g/mol. Its IUPAC name is 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine.

Molecular Properties

• Compound Name: 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
• PubChem CID: 90972345
• Molecular Formula: C49H43Br2FN4O11S2-2
• Molecular Weight: 1106.84 g/mol
• Exact Mass: 1104.07
• IUPAC Name: 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
• SMILES: CC(C)c1cccc(Oc2ncc(N(C3CCCc4c(OCC(=O)OC(=O)COc5cccc6c5CCCC6N(c5cnc(Oc6ccc(F)cc6)c(Br)c5)S(=O)[O-])cccc43)S(=O)[O-])cc2Br)c1
• InChI: InChI=1S/C49H45Br2FN4O11S2/c1-29(2)30-8-3-9-35(22-30)66-49-41(51)24-33(26-54-49)56(69(61)62)43-15-5-13-39-37(43)11-7-17-45(39)64-28-47(58)67-46(57)27-63-44-16-6-10-36-38(44)12-4-14-42(36)55(68(59)60)32-23-40(50)48(53-25-32)65-34-20-18-31(52)19-21-34/h3,6-11,16-26,29,42-43H,4-5,12-15,27-28H2,1-2H3,(H,59,60)(H,61,62)/p-2
• InChIKey: KGNIIFFGSBXZHT-UHFFFAOYSA-L
• XLogP: 10.73
• TPSA: 192.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.84
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?

The IUPAC name of 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine (CID 90972345) is 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine.

What is the SMILES notation for 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?

The canonical SMILES for 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine is CC(C)c1cccc(Oc2ncc(N(C3CCCc4c(OCC(=O)OC(=O)COc5cccc6c5CCCC6N(c5cnc(Oc6ccc(F)cc6)c(Br)c5)S(=O)[O-])cccc43)S(=O)[O-])cc2Br)c1.

What is the InChIKey of 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?

The InChIKey is KGNIIFFGSBXZHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H45Br2FN4O11S2/c1-29(2)30-8-3-9-35(22-30)66-49-41(51)24-33(26-54-49)56(69(61)62)43-15-5-13-39-37(43)11-7-17-45(39)64-28-47(58)67-46(57)27-63-44-16-6-10-36-38(44)12-4-14-42(36)55(68(59)60)32-23-40(50)48(53-25-32)65-34-20-18-31(52)19-21-34/h3,6-11,16-26,29,42-43H,4-5,12-15,27-28H2,1-2H3,(H,59,60)(H,61,62)/p-2.

What are the key properties of 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?

3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine has a molecular weight of 1106.84 g/mol, XLogP of 10.73, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[[5-[2-[2-[[5-[[5-bromo-6-(3-propan-2-ylphenoxy)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine is sourced from PubChem (CID 90972345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).