4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol

C24H27F3N2O5S — CID 135278634

About 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol

4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol (PubChem CID 135278634) has the molecular formula C24H27F3N2O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol
• PubChem CID: 135278634
• Molecular Formula: C24H27F3N2O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol
• SMILES: Cc1cc(-c2cc(S(=O)(=O)C(C)(C)C(F)(F)F)ccc2OC2CCC(O)CC2)c2ccnc-2n1O
• InChI: InChI=1S/C24H27F3N2O5S/c1-14-12-19(18-10-11-28-22(18)29(14)31)20-13-17(35(32,33)23(2,3)24(25,26)27)8-9-21(20)34-16-6-4-15(30)5-7-16/h8-13,15-16,30-31H,4-7H2,1-3H3
• InChIKey: VESVDBIMHKDZEJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol?

The IUPAC name of 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol (CID 135278634) is 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol?

The canonical SMILES for 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol is Cc1cc(-c2cc(S(=O)(=O)C(C)(C)C(F)(F)F)ccc2OC2CCC(O)CC2)c2ccnc-2n1O.

What is the InChIKey of 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol?

The InChIKey is VESVDBIMHKDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5S/c1-14-12-19(18-10-11-28-22(18)29(14)31)20-13-17(35(32,33)23(2,3)24(25,26)27)8-9-21(20)34-16-6-4-15(30)5-7-16/h8-13,15-16,30-31H,4-7H2,1-3H3.

What are the key properties of 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol?

4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol has a molecular weight of 512.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol is sourced from PubChem (CID 135278634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).