7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

C22H21F4N3O — CID 66688587

About 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (PubChem CID 66688587) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
• PubChem CID: 66688587
• Molecular Formula: C22H21F4N3O
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.16
• IUPAC Name: 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C#N)nc2cc[nH]c12)C(F)(F)F
• InChI: InChI=1S/C22H21F4N3O/c1-13-4-5-15(23)9-17(13)20(2,3)12-21(30,22(24,25)26)10-14-8-16(11-27)29-18-6-7-28-19(14)18/h4-9,28,30H,10,12H2,1-3H3
• InChIKey: QUTNTXFTFSIRPC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The IUPAC name of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (CID 66688587) is 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

What is the SMILES notation for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The canonical SMILES for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C#N)nc2cc[nH]c12)C(F)(F)F.

What is the InChIKey of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The InChIKey is QUTNTXFTFSIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-13-4-5-15(23)9-17(13)20(2,3)12-21(30,22(24,25)26)10-14-8-16(11-27)29-18-6-7-28-19(14)18/h4-9,28,30H,10,12H2,1-3H3.

What are the key properties of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile has a molecular weight of 419.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is sourced from PubChem (CID 66688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).