methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C26H22F3N3O2S — CID 118558242

About methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118558242) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 118558242
• Molecular Formula: C26H22F3N3O2S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.14
• IUPAC Name: methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(CCc3cccc(NC(=S)Cc4cccc(C(F)(F)F)c4)c3)cnc2[nH]1
• InChI: InChI=1S/C26H22F3N3O2S/c1-34-25(33)22-14-19-10-18(15-30-24(19)32-22)9-8-16-4-3-7-21(12-16)31-23(35)13-17-5-2-6-20(11-17)26(27,28)29/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,30,32)(H,31,35)
• InChIKey: WVQTWWZOUOMSDW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118558242) is methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CCc3cccc(NC(=S)Cc4cccc(C(F)(F)F)c4)c3)cnc2[nH]1.

What is the InChIKey of methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is WVQTWWZOUOMSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-34-25(33)22-14-19-10-18(15-30-24(19)32-22)9-8-16-4-3-7-21(12-16)31-23(35)13-17-5-2-6-20(11-17)26(27,28)29/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,30,32)(H,31,35).

What are the key properties of methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118558242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).