4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C24H15F9N2O4S — CID 146714086

About 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 146714086) has the molecular formula C24H15F9N2O4S and a molecular weight of 598.44 g/mol. Its IUPAC name is 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
• PubChem CID: 146714086
• Molecular Formula: C24H15F9N2O4S
• Molecular Weight: 598.44 g/mol
• Exact Mass: 598.06
• IUPAC Name: 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
• SMILES: Cc1cc(-c2cc(S(=O)(=O)C(C(F)(F)F)C(F)(F)F)ccc2Oc2cccc(C(F)(F)F)c2)c2ccnc-2n1O
• InChI: InChI=1S/C24H15F9N2O4S/c1-12-9-17(16-7-8-34-20(16)35(12)36)18-11-15(40(37,38)21(23(28,29)30)24(31,32)33)5-6-19(18)39-14-4-2-3-13(10-14)22(25,26)27/h2-11,21,36H,1H3
• InChIKey: KNLRRQOXNRSEGC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?

The IUPAC name of 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 146714086) is 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is Cc1cc(-c2cc(S(=O)(=O)C(C(F)(F)F)C(F)(F)F)ccc2Oc2cccc(C(F)(F)F)c2)c2ccnc-2n1O.

What is the InChIKey of 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?

The InChIKey is KNLRRQOXNRSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F9N2O4S/c1-12-9-17(16-7-8-34-20(16)35(12)36)18-11-15(40(37,38)21(23(28,29)30)24(31,32)33)5-6-19(18)39-14-4-2-3-13(10-14)22(25,26)27/h2-11,21,36H,1H3.

What are the key properties of 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?

4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 598.44 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146714086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).