4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile

C28H29BrFN5O5S — CID 23390015

IUPAC4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile
SMILESCS(=O)(=O)CCC1CN(c2cc(Br)cc(OCCF)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)C(=O)c1cnc[nH]1
InChIInChI=1S/C28H29BrFN5O5S/c1-41(38,39)9-6-22-16-35(23-11-21(29)12-24(13-23)40-8-7-30)27(36)17-34(22)26(28(37)25-15-32-18-33-25)10-19-2-4-20(14-31)5-3-19/h2-5,11-13,15,18,22,26H,6-10,16-17H2,1H3,(H,32,33)
InChIKeyVUOCQOVFUCFLBM-UHFFFAOYSA-N
MW646.54 g/mol
LogP3.34
Rot. Bonds12

About 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile

4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile (PubChem CID 23390015) has the molecular formula C28H29BrFN5O5S and a molecular weight of 646.54 g/mol. Its IUPAC name is 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile
PubChem CID23390015
Molecular FormulaC28H29BrFN5O5S
Molecular Weight646.54 g/mol
Exact Mass645.11
IUPAC Name4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile
SMILESCS(=O)(=O)CCC1CN(c2cc(Br)cc(OCCF)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)C(=O)c1cnc[nH]1
InChIInChI=1S/C28H29BrFN5O5S/c1-41(38,39)9-6-22-16-35(23-11-21(29)12-24(13-23)40-8-7-30)27(36)17-34(22)26(28(37)25-15-32-18-33-25)10-19-2-4-20(14-31)5-3-19/h2-5,11-13,15,18,22,26H,6-10,16-17H2,1H3,(H,32,33)
InChIKeyVUOCQOVFUCFLBM-UHFFFAOYSA-N
XLogP3.34
TPSA136.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile (CID 23390015) is 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile is CS(=O)(=O)CCC1CN(c2cc(Br)cc(OCCF)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)C(=O)c1cnc[nH]1.
What is the InChIKey of 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile?
The InChIKey is VUOCQOVFUCFLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN5O5S/c1-41(38,39)9-6-22-16-35(23-11-21(29)12-24(13-23)40-8-7-30)27(36)17-34(22)26(28(37)25-15-32-18-33-25)10-19-2-4-20(14-31)5-3-19/h2-5,11-13,15,18,22,26H,6-10,16-17H2,1H3,(H,32,33).
What are the key properties of 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile?
4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile has a molecular weight of 646.54 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]-3-(1H-imidazol-5-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 23390015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).