2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

C58H62FN9O6S2 — CID 168940498

About 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 168940498) has the molecular formula C58H62FN9O6S2 and a molecular weight of 1064.32 g/mol. Its IUPAC name is 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 168940498
• Molecular Formula: C58H62FN9O6S2
• Molecular Weight: 1064.32 g/mol
• Exact Mass: 1063.42
• IUPAC Name: 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)c4cccc(F)c4)ccc3N3CCC(c4cc(C)cc5[nH]c(-c6cc(S(=O)(=O)N(C)CC(=O)N(C)Cc7ccccn7)ccc6N6CCCC6)cc45)C3)[nH]c2c1
• InChI: InChI=1S/C58H62FN9O6S2/c1-38-15-16-40-29-53(61-51(40)27-38)49-31-46(76(73,74)65(5)37-58(70)66(6)44-14-11-12-42(59)30-44)18-20-56(49)68-25-21-41(34-68)47-26-39(2)28-52-48(47)33-54(62-52)50-32-45(17-19-55(50)67-23-9-10-24-67)75(71,72)64(4)36-57(69)63(3)35-43-13-7-8-22-60-43/h7-8,11-20,22,26-33,41,61-62H,9-10,21,23-25,34-37H2,1-6H3
• InChIKey: LZXHPONWQLKHDY-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 166.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.32
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide (CID 168940498) is 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)c4cccc(F)c4)ccc3N3CCC(c4cc(C)cc5[nH]c(-c6cc(S(=O)(=O)N(C)CC(=O)N(C)Cc7ccccn7)ccc6N6CCCC6)cc45)C3)[nH]c2c1.

What is the InChIKey of 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is LZXHPONWQLKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62FN9O6S2/c1-38-15-16-40-29-53(61-51(40)27-38)49-31-46(76(73,74)65(5)37-58(70)66(6)44-14-11-12-42(59)30-44)18-20-56(49)68-25-21-41(34-68)47-26-39(2)28-52-48(47)33-54(62-52)50-32-45(17-19-55(50)67-23-9-10-24-67)75(71,72)64(4)36-57(69)63(3)35-43-13-7-8-22-60-43/h7-8,11-20,22,26-33,41,61-62H,9-10,21,23-25,34-37H2,1-6H3.

What are the key properties of 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide?

2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 1064.32 g/mol, XLogP of 9.29, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 168940498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).