4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile

C23H15F3N4O — CID 159066538

IUPAC4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C23H15F3N4O/c24-23(25,26)18-8-6-17(7-9-18)20-12-29-22-13-28-19(14-30(20)22)21(31)10-5-15-1-3-16(11-27)4-2-15/h1-4,6-9,12-14H,5,10H2
InChIKeyJZCXGHWSMBUWBW-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.10
Rot. Bonds5

About 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile

4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile (PubChem CID 159066538) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile
PubChem CID159066538
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C23H15F3N4O/c24-23(25,26)18-8-6-17(7-9-18)20-12-29-22-13-28-19(14-30(20)22)21(31)10-5-15-1-3-16(11-27)4-2-15/h1-4,6-9,12-14H,5,10H2
InChIKeyJZCXGHWSMBUWBW-UHFFFAOYSA-N
XLogP5.10
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile?
The IUPAC name of 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile (CID 159066538) is 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile?
The canonical SMILES for 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile is N#Cc1ccc(CCC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.
What is the InChIKey of 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile?
The InChIKey is JZCXGHWSMBUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c24-23(25,26)18-8-6-17(7-9-18)20-12-29-22-13-28-19(14-30(20)22)21(31)10-5-15-1-3-16(11-27)4-2-15/h1-4,6-9,12-14H,5,10H2.
What are the key properties of 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile?
4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile has a molecular weight of 420.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]propyl]benzonitrile is sourced from PubChem (CID 159066538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).