6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine

C31H41F2N3 — CID 126707694

IUPAC6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine
SMILESCCC=CN(C)N1CC=NC=C1c1ccc(F)c(-c2ccc(CCC(C)C)c(CCC(C)C)c2)c1F
InChIInChI=1S/C31H41F2N3/c1-7-8-18-35(6)36-19-17-34-21-29(36)27-15-16-28(32)30(31(27)33)26-14-13-24(11-9-22(2)3)25(20-26)12-10-23(4)5/h8,13-18,20-23H,7,9-12,19H2,1-6H3
InChIKeyIJMZBSIMAKFMCD-UHFFFAOYSA-N
MW493.69 g/mol
LogP8.26
Rot. Bonds11

About 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine

6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine (PubChem CID 126707694) has the molecular formula C31H41F2N3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine.

Molecular Properties

Compound Name6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine
PubChem CID126707694
Molecular FormulaC31H41F2N3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine
SMILESCCC=CN(C)N1CC=NC=C1c1ccc(F)c(-c2ccc(CCC(C)C)c(CCC(C)C)c2)c1F
InChIInChI=1S/C31H41F2N3/c1-7-8-18-35(6)36-19-17-34-21-29(36)27-15-16-28(32)30(31(27)33)26-14-13-24(11-9-22(2)3)25(20-26)12-10-23(4)5/h8,13-18,20-23H,7,9-12,19H2,1-6H3
InChIKeyIJMZBSIMAKFMCD-UHFFFAOYSA-N
XLogP8.26
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine?
The IUPAC name of 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine (CID 126707694) is 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine.
What is the SMILES notation for 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine?
The canonical SMILES for 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine is CCC=CN(C)N1CC=NC=C1c1ccc(F)c(-c2ccc(CCC(C)C)c(CCC(C)C)c2)c1F.
What is the InChIKey of 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine?
The InChIKey is IJMZBSIMAKFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N3/c1-7-8-18-35(6)36-19-17-34-21-29(36)27-15-16-28(32)30(31(27)33)26-14-13-24(11-9-22(2)3)25(20-26)12-10-23(4)5/h8,13-18,20-23H,7,9-12,19H2,1-6H3.
What are the key properties of 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine?
6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine has a molecular weight of 493.69 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine is sourced from PubChem (CID 126707694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).