3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one

C22H23BrF2N4O3 — CID 21035319

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)CCO)cn1
InChIInChI=1S/C22H23BrF2N4O3/c1-14-7-20(32-13-15-3-4-16(24)8-19(15)25)21(23)22(31)29(14)12-18-10-26-17(9-27-18)11-28(2)5-6-30/h3-4,7-10,30H,5-6,11-13H2,1-2H3
InChIKeyDFALRZSYOJBUBC-UHFFFAOYSA-N
MW509.35 g/mol
LogP3.04
Rot. Bonds9

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one (PubChem CID 21035319) has the molecular formula C22H23BrF2N4O3 and a molecular weight of 509.35 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
PubChem CID21035319
Molecular FormulaC22H23BrF2N4O3
Molecular Weight509.35 g/mol
Exact Mass508.09
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)CCO)cn1
InChIInChI=1S/C22H23BrF2N4O3/c1-14-7-20(32-13-15-3-4-16(24)8-19(15)25)21(23)22(31)29(14)12-18-10-26-17(9-27-18)11-28(2)5-6-30/h3-4,7-10,30H,5-6,11-13H2,1-2H3
InChIKeyDFALRZSYOJBUBC-UHFFFAOYSA-N
XLogP3.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one (CID 21035319) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)CCO)cn1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The InChIKey is DFALRZSYOJBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O3/c1-14-7-20(32-13-15-3-4-16(24)8-19(15)25)21(23)22(31)29(14)12-18-10-26-17(9-27-18)11-28(2)5-6-30/h3-4,7-10,30H,5-6,11-13H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one has a molecular weight of 509.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 21035319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).