4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile

C74H81F4N9O5 — CID 158898181

About 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile

4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile (PubChem CID 158898181) has the molecular formula C74H81F4N9O5 and a molecular weight of 1252.51 g/mol. Its IUPAC name is 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile
• PubChem CID: 158898181
• Molecular Formula: C74H81F4N9O5
• Molecular Weight: 1252.51 g/mol
• Exact Mass: 1251.63
• IUPAC Name: 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile
• SMILES: Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc([C@@H](C)C2CCC2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc([C@H](C)C2CCC2)n1-c1ccc(C#N)cc1.Cc1c(F)c(C(=O)CN2C3C=C(C(F)(F)F)C2CC3)c(C)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/2C26H31N3O2.C22H19F4N3O/c2*1-16(19-4-3-5-19)24-13-22(17(2)29(24)20-8-6-18(14-27)7-9-20)26(31)15-28-21-10-11-23(28)25(30)12-21;1-12-20(21(23)13(2)29(12)15-5-3-14(10-27)4-6-15)19(30)11-28-16-7-8-18(28)17(9-16)22(24,25)26/h2*6-9,13,16,19,21,23,25,30H,3-5,10-12,15H2,1-2H3;3-6,9,16,18H,7-8,11H2,1-2H3/t16-,21?,23?,25+;16-,21?,23?,25-;/m10./s1
• InChIKey: JFCGTKTVBQOIKH-MVXFDBNLSA-N
• XLogP: 13.31
• TPSA: 187.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.51
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile (CID 158898181) is 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc([C@@H](C)C2CCC2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc([C@H](C)C2CCC2)n1-c1ccc(C#N)cc1.Cc1c(F)c(C(=O)CN2C3C=C(C(F)(F)F)C2CC3)c(C)n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?

The InChIKey is JFCGTKTVBQOIKH-MVXFDBNLSA-N. The full InChI is InChI=1S/2C26H31N3O2.C22H19F4N3O/c2*1-16(19-4-3-5-19)24-13-22(17(2)29(24)20-8-6-18(14-27)7-9-20)26(31)15-28-21-10-11-23(28)25(30)12-21;1-12-20(21(23)13(2)29(12)15-5-3-14(10-27)4-6-15)19(30)11-28-16-7-8-18(28)17(9-16)22(24,25)26/h2*6-9,13,16,19,21,23,25,30H,3-5,10-12,15H2,1-2H3;3-6,9,16,18H,7-8,11H2,1-2H3/t16-,21?,23?,25+;16-,21?,23?,25-;/m10./s1.

What are the key properties of 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?

4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile has a molecular weight of 1252.51 g/mol, XLogP of 13.31, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 158898181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).