7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine

C25H29F3N2O4S — CID 135278818

About 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine

7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine (PubChem CID 135278818) has the molecular formula C25H29F3N2O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 135278818
• Molecular Formula: C25H29F3N2O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.18
• IUPAC Name: 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1cc(-c2cc(S(=O)(=O)C(C)(C)C(F)(F)F)ccc2OC2CCC(C)CC2)c2ccnc-2n1O
• InChI: InChI=1S/C25H29F3N2O4S/c1-15-5-7-17(8-6-15)34-22-10-9-18(35(32,33)24(3,4)25(26,27)28)14-21(22)20-13-16(2)30(31)23-19(20)11-12-29-23/h9-15,17,31H,5-8H2,1-4H3
• InChIKey: LDEULGLNOUSHIL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	6.27
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 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine (CID 135278818) is 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine is Cc1cc(-c2cc(S(=O)(=O)C(C)(C)C(F)(F)F)ccc2OC2CCC(C)CC2)c2ccnc-2n1O.

What is the InChIKey of 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine?

The InChIKey is LDEULGLNOUSHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4S/c1-15-5-7-17(8-6-15)34-22-10-9-18(35(32,33)24(3,4)25(26,27)28)14-21(22)20-13-16(2)30(31)23-19(20)11-12-29-23/h9-15,17,31H,5-8H2,1-4H3.

What are the key properties of 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine?

7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 510.58 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).