3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H20F3N5O — CID 155565938

IUPAC3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C#N)cc(-c2cnc3cnccn23)c1
InChIInChI=1S/C29H20F3N5O/c1-2-19-6-7-20(28(38)36-24-5-3-4-23(14-24)29(30,31)32)13-25(19)21-10-18(15-33)11-22(12-21)26-16-35-27-17-34-8-9-37(26)27/h3-14,16-17H,2H2,1H3,(H,36,38)
InChIKeyHTLGYDDHGAGGEE-UHFFFAOYSA-N
MW511.51 g/mol
LogP6.77
Rot. Bonds5

About 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155565938) has the molecular formula C29H20F3N5O and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155565938
Molecular FormulaC29H20F3N5O
Molecular Weight511.51 g/mol
Exact Mass511.16
IUPAC Name3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C#N)cc(-c2cnc3cnccn23)c1
InChIInChI=1S/C29H20F3N5O/c1-2-19-6-7-20(28(38)36-24-5-3-4-23(14-24)29(30,31)32)13-25(19)21-10-18(15-33)11-22(12-21)26-16-35-27-17-34-8-9-37(26)27/h3-14,16-17H,2H2,1H3,(H,36,38)
InChIKeyHTLGYDDHGAGGEE-UHFFFAOYSA-N
XLogP6.77
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155565938) is 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C#N)cc(-c2cnc3cnccn23)c1.
What is the InChIKey of 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HTLGYDDHGAGGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O/c1-2-19-6-7-20(28(38)36-24-5-3-4-23(14-24)29(30,31)32)13-25(19)21-10-18(15-33)11-22(12-21)26-16-35-27-17-34-8-9-37(26)27/h3-14,16-17H,2H2,1H3,(H,36,38).
What are the key properties of 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 511.51 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155565938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).