2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid

C30H24F3N3O7S — CID 68691136

About 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68691136) has the molecular formula C30H24F3N3O7S and a molecular weight of 627.60 g/mol. Its IUPAC name is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68691136
• Molecular Formula: C30H24F3N3O7S
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.13
• IUPAC Name: 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H23N3O5S.C2HF3O2/c1-17-7-10-20(11-8-17)37(34,35)31-16-24(21-5-3-4-6-26(21)36-2)22-14-19(15-30-27(22)31)18-9-12-25(29)23(13-18)28(32)33;3-2(4,5)1(6)7/h3-16H,29H2,1-2H3,(H,32,33);(H,6,7)
• InChIKey: VMICCFWTCKSUNQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 161.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68691136) is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VMICCFWTCKSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S.C2HF3O2/c1-17-7-10-20(11-8-17)37(34,35)31-16-24(21-5-3-4-6-26(21)36-2)22-14-19(15-30-27(22)31)18-9-12-25(29)23(13-18)28(32)33;3-2(4,5)1(6)7/h3-16H,29H2,1-2H3,(H,32,33);(H,6,7).

What are the key properties of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 627.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68691136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).