N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C37H33F4N5O6S — CID 86630892

About N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 86630892) has the molecular formula C37H33F4N5O6S and a molecular weight of 751.76 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 86630892
• Molecular Formula: C37H33F4N5O6S
• Molecular Weight: 751.76 g/mol
• Exact Mass: 751.21
• IUPAC Name: N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)C4CCCN4C(=O)C(F)(F)F)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C37H33F4N5O6S/c1-21-11-13-24(14-12-21)53(50,51)46-20-28(25-8-5-6-10-31(25)52-4)26-17-23(19-42-33(26)46)22-16-27(35(48)44(2)3)32(29(38)18-22)43-34(47)30-9-7-15-45(30)36(49)37(39,40)41/h5-6,8,10-14,16-20,30H,7,9,15H2,1-4H3,(H,43,47)
• InChIKey: YRGANSCEAYFATA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.76
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 86630892) is N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)C4CCCN4C(=O)C(F)(F)F)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is YRGANSCEAYFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F4N5O6S/c1-21-11-13-24(14-12-21)53(50,51)46-20-28(25-8-5-6-10-31(25)52-4)26-17-23(19-42-33(26)46)22-16-27(35(48)44(2)3)32(29(38)18-22)43-34(47)30-9-7-15-45(30)36(49)37(39,40)41/h5-6,8,10-14,16-20,30H,7,9,15H2,1-4H3,(H,43,47).

What are the key properties of N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 751.76 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).