(2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C30H30BrF3N4O8S — CID 59867808

About (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867808) has the molecular formula C30H30BrF3N4O8S and a molecular weight of 743.56 g/mol. Its IUPAC name is (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 59867808
• Molecular Formula: C30H30BrF3N4O8S
• Molecular Weight: 743.56 g/mol
• Exact Mass: 742.09
• IUPAC Name: (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Br)cnc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H30BrF3N4O8S/c1-16-6-8-23(45-5)20(10-16)29(37-15-18(39)12-22(37)27(40)36(2)3)21-11-17(31)14-35-26(21)38(28(29)41)47(42,43)25-9-7-19(44-4)13-24(25)46-30(32,33)34/h6-11,13-14,18,22,39H,12,15H2,1-5H3/t18-,22+,29?/m1/s1
• InChIKey: SQENRZNUPQWWPQ-ZPTFWOHHSA-N
• XLogP: 3.57
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867808) is (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Br)cnc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is SQENRZNUPQWWPQ-ZPTFWOHHSA-N. The full InChI is InChI=1S/C30H30BrF3N4O8S/c1-16-6-8-23(45-5)20(10-16)29(37-15-18(39)12-22(37)27(40)36(2)3)21-11-17(31)14-35-26(21)38(28(29)41)47(42,43)25-9-7-19(44-4)13-24(25)46-30(32,33)34/h6-11,13-14,18,22,39H,12,15H2,1-5H3/t18-,22+,29?/m1/s1.

What are the key properties of (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 743.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).