4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile

C66H71F4N9O3 — CID 160776023

About 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile

4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile (PubChem CID 160776023) has the molecular formula C66H71F4N9O3 and a molecular weight of 1114.35 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile
• PubChem CID: 160776023
• Molecular Formula: C66H71F4N9O3
• Molecular Weight: 1114.35 g/mol
• Exact Mass: 1113.56
• IUPAC Name: 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile
• SMILES: Cc1c(F)c(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1.Cc1cc(C(=O)CN2C3CCC2[C@@H](C(F)(F)F)C3)c(C)n1-c1ccc(C#N)cc1.Cc1cc(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C22H22F3N3O.C22H24FN3O.C22H25N3O/c1-13-9-18(14(2)28(13)16-5-3-15(11-26)4-6-16)21(29)12-27-17-7-8-20(27)19(10-17)22(23,24)25;1-13-10-18-8-9-19(13)25(18)12-20(27)21-14(2)26(15(3)22(21)23)17-6-4-16(11-24)5-7-17;1-14-10-19-8-9-21(14)24(19)13-22(26)20-11-15(2)25(16(20)3)18-6-4-17(12-23)5-7-18/h3-6,9,17,19-20H,7-8,10,12H2,1-2H3;4-7,13,18-19H,8-10,12H2,1-3H3;4-7,11,14,19,21H,8-10,13H2,1-3H3/t17?,19-,20?;13-,18?,19?;14-,19?,21?/m000/s1
• InChIKey: RZYMAUGZVFDABH-MIZMGODASA-N
• XLogP: 12.75
• TPSA: 147.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.35
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile (CID 160776023) is 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile is Cc1c(F)c(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1.Cc1cc(C(=O)CN2C3CCC2[C@@H](C(F)(F)F)C3)c(C)n1-c1ccc(C#N)cc1.Cc1cc(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1.

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

The InChIKey is RZYMAUGZVFDABH-MIZMGODASA-N. The full InChI is InChI=1S/C22H22F3N3O.C22H24FN3O.C22H25N3O/c1-13-9-18(14(2)28(13)16-5-3-15(11-26)4-6-16)21(29)12-27-17-7-8-20(27)19(10-17)22(23,24)25;1-13-10-18-8-9-19(13)25(18)12-20(27)21-14(2)26(15(3)22(21)23)17-6-4-16(11-24)5-7-17;1-14-10-19-8-9-21(14)24(19)13-22(26)20-11-15(2)25(16(20)3)18-6-4-17(12-23)5-7-18/h3-6,9,17,19-20H,7-8,10,12H2,1-2H3;4-7,13,18-19H,8-10,12H2,1-3H3;4-7,11,14,19,21H,8-10,13H2,1-3H3/t17?,19-,20?;13-,18?,19?;14-,19?,21?/m000/s1.

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

4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile has a molecular weight of 1114.35 g/mol, XLogP of 12.75, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-3-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[2,5-dimethyl-3-[2-[(2S)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile;4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 160776023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).