3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one

C23H23BrF2N2O2 — CID 11465708

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one
SMILESCC(C)NCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H23BrF2N2O2/c1-15(2)27-12-16-4-3-5-17(10-16)13-28-9-8-21(22(24)23(28)29)30-14-18-6-7-19(25)11-20(18)26/h3-11,15,27H,12-14H2,1-2H3
InChIKeyGHFIWNGCIMBPCL-UHFFFAOYSA-N
MW477.35 g/mol
LogP5.01
Rot. Bonds8

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one (PubChem CID 11465708) has the molecular formula C23H23BrF2N2O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one
PubChem CID11465708
Molecular FormulaC23H23BrF2N2O2
Molecular Weight477.35 g/mol
Exact Mass476.09
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one
SMILESCC(C)NCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H23BrF2N2O2/c1-15(2)27-12-16-4-3-5-17(10-16)13-28-9-8-21(22(24)23(28)29)30-14-18-6-7-19(25)11-20(18)26/h3-11,15,27H,12-14H2,1-2H3
InChIKeyGHFIWNGCIMBPCL-UHFFFAOYSA-N
XLogP5.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one (CID 11465708) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one is CC(C)NCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is GHFIWNGCIMBPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N2O2/c1-15(2)27-12-16-4-3-5-17(10-16)13-28-9-8-21(22(24)23(28)29)30-14-18-6-7-19(25)11-20(18)26/h3-11,15,27H,12-14H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 477.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 11465708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).