2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane

C17H24BrF3N4S — CID 178125361

IUPAC2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane
SMILESCC.FC(F)(F)Sc1c(Br)nc2c(NC3CCCCCCC3)nccn12
InChIInChI=1S/C15H18BrF3N4S.C2H6/c16-11-14(24-15(17,18)19)23-9-8-20-12(13(23)22-11)21-10-6-4-2-1-3-5-7-10;1-2/h8-10H,1-7H2,(H,20,21);1-2H3
InChIKeyVUMIPHQDHUVIIP-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.65
Rot. Bonds3

About 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane

2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane (PubChem CID 178125361) has the molecular formula C17H24BrF3N4S and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane.

Molecular Properties

Compound Name2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane
PubChem CID178125361
Molecular FormulaC17H24BrF3N4S
Molecular Weight453.37 g/mol
Exact Mass452.09
IUPAC Name2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane
SMILESCC.FC(F)(F)Sc1c(Br)nc2c(NC3CCCCCCC3)nccn12
InChIInChI=1S/C15H18BrF3N4S.C2H6/c16-11-14(24-15(17,18)19)23-9-8-20-12(13(23)22-11)21-10-6-4-2-1-3-5-7-10;1-2/h8-10H,1-7H2,(H,20,21);1-2H3
InChIKeyVUMIPHQDHUVIIP-UHFFFAOYSA-N
XLogP6.65
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane?
The IUPAC name of 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane (CID 178125361) is 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane.
What is the SMILES notation for 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane?
The canonical SMILES for 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane is CC.FC(F)(F)Sc1c(Br)nc2c(NC3CCCCCCC3)nccn12.
What is the InChIKey of 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane?
The InChIKey is VUMIPHQDHUVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N4S.C2H6/c16-11-14(24-15(17,18)19)23-9-8-20-12(13(23)22-11)21-10-6-4-2-1-3-5-7-10;1-2/h8-10H,1-7H2,(H,20,21);1-2H3.
What are the key properties of 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane?
2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane has a molecular weight of 453.37 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclooctyl-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-amine;ethane is sourced from PubChem (CID 178125361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).