3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one

C21H17BrF4N2O2 — CID 22050450

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(N(C)C)cc1F
InChIInChI=1S/C21H17BrF4N2O2/c1-11-6-18(30-10-12-4-5-13(23)7-15(12)24)19(22)21(29)28(11)20-16(25)8-14(27(2)3)9-17(20)26/h4-9H,10H2,1-3H3
InChIKeyDZVQDZGSPICOEQ-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.11
Rot. Bonds5

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one (PubChem CID 22050450) has the molecular formula C21H17BrF4N2O2 and a molecular weight of 485.28 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one
PubChem CID22050450
Molecular FormulaC21H17BrF4N2O2
Molecular Weight485.28 g/mol
Exact Mass484.04
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(N(C)C)cc1F
InChIInChI=1S/C21H17BrF4N2O2/c1-11-6-18(30-10-12-4-5-13(23)7-15(12)24)19(22)21(29)28(11)20-16(25)8-14(27(2)3)9-17(20)26/h4-9H,10H2,1-3H3
InChIKeyDZVQDZGSPICOEQ-UHFFFAOYSA-N
XLogP5.11
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.11
H-Bond Donors ≤ 50
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-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one (CID 22050450) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(N(C)C)cc1F.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one?
The InChIKey is DZVQDZGSPICOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF4N2O2/c1-11-6-18(30-10-12-4-5-13(23)7-15(12)24)19(22)21(29)28(11)20-16(25)8-14(27(2)3)9-17(20)26/h4-9H,10H2,1-3H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one has a molecular weight of 485.28 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 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-[4-(dimethylamino)-2,6-difluorophenyl]-6-methylpyridin-2-one is sourced from PubChem (CID 22050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).