4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile

C79H92N10O7S — CID 158290739

IUPAC4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c(C)n(-c2ccc(C#N)cc2)c1CCCCS(C)(=O)=O.Cc1c(C(=O)CN2C3CCC2CC3)cc(C#CCCC#N)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CCCC2CCOCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H35N3O3.C26H33N3O3S.C25H24N4O/c1-19-25(28(33)18-30-23-9-10-26(30)27(32)16-23)15-24(4-2-3-20-11-13-34-14-12-20)31(19)22-7-5-21(17-29)6-8-22;1-18-24(6-4-5-15-33(3,31)32)29(23-9-7-20(16-27)8-10-23)19(2)26(18)25(30)17-28-21-11-12-22(28)14-13-21;1-18-24(25(30)17-28-20-10-11-21(28)13-12-20)15-23(5-3-2-4-14-26)29(18)22-8-6-19(16-27)7-9-22/h5-8,15,20,23,26-27,32H,2-4,9-14,16,18H2,1H3;7-10,21-22H,4-6,11-15,17H2,1-3H3;6-9,15,20-21H,2,4,10-13,17H2,1H3/t23?,26?,27-;;/m0../s1
InChIKeyGLHZBODWFZKMLG-POBDIRRLSA-N
MW1325.73 g/mol
LogP12.45
Rot. Bonds22

About 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile

4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile (PubChem CID 158290739) has the molecular formula C79H92N10O7S and a molecular weight of 1325.73 g/mol. Its IUPAC name is 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile
PubChem CID158290739
Molecular FormulaC79H92N10O7S
Molecular Weight1325.73 g/mol
Exact Mass1324.69
IUPAC Name4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c(C)n(-c2ccc(C#N)cc2)c1CCCCS(C)(=O)=O.Cc1c(C(=O)CN2C3CCC2CC3)cc(C#CCCC#N)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CCCC2CCOCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H35N3O3.C26H33N3O3S.C25H24N4O/c1-19-25(28(33)18-30-23-9-10-26(30)27(32)16-23)15-24(4-2-3-20-11-13-34-14-12-20)31(19)22-7-5-21(17-29)6-8-22;1-18-24(6-4-5-15-33(3,31)32)29(23-9-7-20(16-27)8-10-23)19(2)26(18)25(30)17-28-21-11-12-22(28)14-13-21;1-18-24(25(30)17-28-20-10-11-21(28)13-12-20)15-23(5-3-2-4-14-26)29(18)22-8-6-19(16-27)7-9-22/h5-8,15,20,23,26-27,32H,2-4,9-14,16,18H2,1H3;7-10,21-22H,4-6,11-15,17H2,1-3H3;6-9,15,20-21H,2,4,10-13,17H2,1H3/t23?,26?,27-;;/m0../s1
InChIKeyGLHZBODWFZKMLG-POBDIRRLSA-N
XLogP12.45
TPSA234.48 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.73
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile (CID 158290739) is 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2CC3)c(C)n(-c2ccc(C#N)cc2)c1CCCCS(C)(=O)=O.Cc1c(C(=O)CN2C3CCC2CC3)cc(C#CCCC#N)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CCCC2CCOCC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile?
The InChIKey is GLHZBODWFZKMLG-POBDIRRLSA-N. The full InChI is InChI=1S/C28H35N3O3.C26H33N3O3S.C25H24N4O/c1-19-25(28(33)18-30-23-9-10-26(30)27(32)16-23)15-24(4-2-3-20-11-13-34-14-12-20)31(19)22-7-5-21(17-29)6-8-22;1-18-24(6-4-5-15-33(3,31)32)29(23-9-7-20(16-27)8-10-23)19(2)26(18)25(30)17-28-21-11-12-22(28)14-13-21;1-18-24(25(30)17-28-20-10-11-21(28)13-12-20)15-23(5-3-2-4-14-26)29(18)22-8-6-19(16-27)7-9-22/h5-8,15,20,23,26-27,32H,2-4,9-14,16,18H2,1H3;7-10,21-22H,4-6,11-15,17H2,1-3H3;6-9,15,20-21H,2,4,10-13,17H2,1H3/t23?,26?,27-;;/m0../s1.
What are the key properties of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile?
4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile has a molecular weight of 1325.73 g/mol, XLogP of 12.45, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 158290739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).