4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

C73H80F3N9O6 — CID 158141380

IUPAC4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H29N3O2.C24H25F2N3O2.C24H26FN3O2/c1-16-22(25(30)15-27-20-9-10-23(27)24(29)13-20)12-21(11-17-3-2-4-17)28(16)19-7-5-18(14-26)6-8-19;1-14-19(23(31)13-28-18-6-7-20(28)22(30)8-18)9-21(16-10-24(25,26)11-16)29(14)17-4-2-15(12-27)3-5-17;1-14-20(24(30)13-27-19-6-7-21(27)23(29)10-19)11-22(16-8-17(25)9-16)28(14)18-4-2-15(12-26)3-5-18/h5-8,12,17,20,23-24,29H,2-4,9-11,13,15H2,1H3;2-5,9,16,18,20,22,30H,6-8,10-11,13H2,1H3;2-5,11,16-17,19,21,23,29H,6-10,13H2,1H3/t20?,23?,24-;18?,20?,22-;16?,17?,19?,21?,23-/m000/s1
InChIKeyFTZDXIGVVPUADK-MUGAZJMLSA-N
MW1236.49 g/mol
LogP11.38
Rot. Bonds16

About 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 158141380) has the molecular formula C73H80F3N9O6 and a molecular weight of 1236.49 g/mol. Its IUPAC name is 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID158141380
Molecular FormulaC73H80F3N9O6
Molecular Weight1236.49 g/mol
Exact Mass1235.62
IUPAC Name4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H29N3O2.C24H25F2N3O2.C24H26FN3O2/c1-16-22(25(30)15-27-20-9-10-23(27)24(29)13-20)12-21(11-17-3-2-4-17)28(16)19-7-5-18(14-26)6-8-19;1-14-19(23(31)13-28-18-6-7-20(28)22(30)8-18)9-21(16-10-24(25,26)11-16)29(14)17-4-2-15(12-27)3-5-17;1-14-20(24(30)13-27-19-6-7-21(27)23(29)10-19)11-22(16-8-17(25)9-16)28(14)18-4-2-15(12-26)3-5-18/h5-8,12,17,20,23-24,29H,2-4,9-11,13,15H2,1H3;2-5,9,16,18,20,22,30H,6-8,10-11,13H2,1H3;2-5,11,16-17,19,21,23,29H,6-10,13H2,1H3/t20?,23?,24-;18?,20?,22-;16?,17?,19?,21?,23-/m000/s1
InChIKeyFTZDXIGVVPUADK-MUGAZJMLSA-N
XLogP11.38
TPSA207.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.49
LogP ≤ 511.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile with MolForge

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Related Compounds

4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(2,2,2-trifluoroethyl)pyrrol-1-yl]benzonitrile
CID 147625229
4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 156290536
4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290587
4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290590
4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(trifluoromethoxy)propyl]pyrrol-1-yl]benzonitrile
CID 156290823
4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156291078
4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 152951067
4-[5-cyclobutyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290542
4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[4-(oxetan-3-yl)butyl]pyrrol-1-yl]benzonitrile
CID 156290543
4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290548
4-[5-[(1S)-1-cyclobutylethyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290579
4-[5-[(3,3-dimethylcyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290596

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 158141380) is 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(C2CC(F)C2)n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CCC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is FTZDXIGVVPUADK-MUGAZJMLSA-N. The full InChI is InChI=1S/C25H29N3O2.C24H25F2N3O2.C24H26FN3O2/c1-16-22(25(30)15-27-20-9-10-23(27)24(29)13-20)12-21(11-17-3-2-4-17)28(16)19-7-5-18(14-26)6-8-19;1-14-19(23(31)13-28-18-6-7-20(28)22(30)8-18)9-21(16-10-24(25,26)11-16)29(14)17-4-2-15(12-27)3-5-17;1-14-20(24(30)13-27-19-6-7-21(27)23(29)10-19)11-22(16-8-17(25)9-16)28(14)18-4-2-15(12-26)3-5-18/h5-8,12,17,20,23-24,29H,2-4,9-11,13,15H2,1H3;2-5,9,16,18,20,22,30H,6-8,10-11,13H2,1H3;2-5,11,16-17,19,21,23,29H,6-10,13H2,1H3/t20?,23?,24-;18?,20?,22-;16?,17?,19?,21?,23-/m000/s1.
What are the key properties of 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 1236.49 g/mol, XLogP of 11.38, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclobutylmethyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3,3-difluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 158141380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).