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

C22H22F3N3O2 — CID 147625229

IUPAC4-[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
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC(F)(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22F3N3O2/c1-13-18(21(30)12-27-16-6-7-19(27)20(29)9-16)8-17(10-22(23,24)25)28(13)15-4-2-14(11-26)3-5-15/h2-5,8,16,19-20,29H,6-7,9-10,12H2,1H3/t16?,19?,20-/m0/s1
InChIKeyGEQKVDKSOJMMPF-GQOXECLESA-N
MW417.43 g/mol
LogP3.54
Rot. Bonds5

About 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

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 (PubChem CID 147625229) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID147625229
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-[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
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC(F)(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22F3N3O2/c1-13-18(21(30)12-27-16-6-7-19(27)20(29)9-16)8-17(10-22(23,24)25)28(13)15-4-2-14(11-26)3-5-15/h2-5,8,16,19-20,29H,6-7,9-10,12H2,1H3/t16?,19?,20-/m0/s1
InChIKeyGEQKVDKSOJMMPF-GQOXECLESA-N
XLogP3.54
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC(F)(F)F)n1-c1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is GEQKVDKSOJMMPF-GQOXECLESA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-18(21(30)12-27-16-6-7-19(27)20(29)9-16)8-17(10-22(23,24)25)28(13)15-4-2-14(11-26)3-5-15/h2-5,8,16,19-20,29H,6-7,9-10,12H2,1H3/t16?,19?,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147625229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).