4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile

C72H80F3N9O6 — CID 157193677

About 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile

4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile (PubChem CID 157193677) has the molecular formula C72H80F3N9O6 and a molecular weight of 1224.48 g/mol. Its IUPAC name is 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
• PubChem CID: 157193677
• Molecular Formula: C72H80F3N9O6
• Molecular Weight: 1224.48 g/mol
• Exact Mass: 1223.62
• IUPAC Name: 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
• SMILES: Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C(F)(F)F)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CCCC2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CCCCC2)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C26H31N3O2.C25H29N3O2.C21H20F3N3O2/c1-17-22(26(31)16-28-21-11-12-23(28)25(30)13-21)14-24(19-5-3-2-4-6-19)29(17)20-9-7-18(15-27)8-10-20;1-16-21(25(30)15-27-20-10-11-22(27)24(29)12-20)13-23(18-4-2-3-5-18)28(16)19-8-6-17(14-26)7-9-19;1-12-16(19(29)11-26-15-6-7-17(26)18(28)8-15)9-20(21(22,23)24)27(12)14-4-2-13(10-25)3-5-14/h7-10,14,19,21,23,25,30H,2-6,11-13,16H2,1H3;6-9,13,18,20,22,24,29H,2-5,10-12,15H2,1H3;2-5,9,15,17-18,28H,6-8,11H2,1H3/t21?,23?,25-;20?,22?,24-;15?,17?,18-/m000/s1
• InChIKey: APZLATNMEGDGHF-LXDGVHRCSA-N
• XLogP: 12.04
• TPSA: 207.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.48
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile (CID 157193677) is 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C(F)(F)F)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CCCC2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CCCCC2)n1-c1ccc(C#N)cc1.

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

The InChIKey is APZLATNMEGDGHF-LXDGVHRCSA-N. The full InChI is InChI=1S/C26H31N3O2.C25H29N3O2.C21H20F3N3O2/c1-17-22(26(31)16-28-21-11-12-23(28)25(30)13-21)14-24(19-5-3-2-4-6-19)29(17)20-9-7-18(15-27)8-10-20;1-16-21(25(30)15-27-20-10-11-22(27)24(29)12-20)13-23(18-4-2-3-5-18)28(16)19-8-6-17(14-26)7-9-19;1-12-16(19(29)11-26-15-6-7-17(26)18(28)8-15)9-20(21(22,23)24)27(12)14-4-2-13(10-25)3-5-14/h7-10,14,19,21,23,25,30H,2-6,11-13,16H2,1H3;6-9,13,18,20,22,24,29H,2-5,10-12,15H2,1H3;2-5,9,15,17-18,28H,6-8,11H2,1H3/t21?,23?,25-;20?,22?,24-;15?,17?,18-/m000/s1.

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

4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 1224.48 g/mol, XLogP of 12.04, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 157193677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).