[4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol

C59H51Cl2F3N8O6S — CID 146259705

About [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol

[4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (PubChem CID 146259705) has the molecular formula C59H51Cl2F3N8O6S and a molecular weight of 1128.07 g/mol. Its IUPAC name is [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• PubChem CID: 146259705
• Molecular Formula: C59H51Cl2F3N8O6S
• Molecular Weight: 1128.07 g/mol
• Exact Mass: 1126.30
• IUPAC Name: [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(=O)(=O)CCOc2nc3ccc(C(O)(c4ccc(C)nc4C)c4cnc(C)n4C)cc3c(Cl)c2Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C59H51Cl2F3N8O6S/c1-34-10-21-47(35(2)68-34)57(73,52-32-67-36(3)72(52)5)40-17-22-49-43(29-40)54(61)46(28-37-11-15-39(16-12-37)59(62,63)64)56(70-49)78-25-26-79(75,76)42-19-13-38(14-20-42)27-45-53(60)44-30-41(18-23-48(44)69-55(45)77-6)58(74,50-9-7-8-24-66-50)51-31-65-33-71(51)4/h7-24,29-33,73-74H,25-28H2,1-6H3
• InChIKey: MKBMYNFKDATYCO-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 180.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.07
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol?

The IUPAC name of [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (CID 146259705) is [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol.

What is the SMILES notation for [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol?

The canonical SMILES for [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol is COc1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(=O)(=O)CCOc2nc3ccc(C(O)(c4ccc(C)nc4C)c4cnc(C)n4C)cc3c(Cl)c2Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol?

The InChIKey is MKBMYNFKDATYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51Cl2F3N8O6S/c1-34-10-21-47(35(2)68-34)57(73,52-32-67-36(3)72(52)5)40-17-22-49-43(29-40)54(61)46(28-37-11-15-39(16-12-37)59(62,63)64)56(70-49)78-25-26-79(75,76)42-19-13-38(14-20-42)27-45-53(60)44-30-41(18-23-48(44)69-55(45)77-6)58(74,50-9-7-8-24-66-50)51-31-65-33-71(51)4/h7-24,29-33,73-74H,25-28H2,1-6H3.

What are the key properties of [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol?

[4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol has a molecular weight of 1128.07 g/mol, XLogP of 10.90, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[2-[4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-methoxyquinolin-3-yl]methyl]phenyl]sulfonylethoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol is sourced from PubChem (CID 146259705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).