3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one

C26H26BrF2N3O3 — CID 22050971

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H26BrF2N3O3/c1-17-13-23(35-16-20-7-8-21(28)14-22(20)29)24(27)26(34)32(17)15-18-3-5-19(6-4-18)25(33)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyBIPSOOCSFJZMPJ-UHFFFAOYSA-N
MW546.41 g/mol
LogP4.21
Rot. Bonds6

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one (PubChem CID 22050971) has the molecular formula C26H26BrF2N3O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
PubChem CID22050971
Molecular FormulaC26H26BrF2N3O3
Molecular Weight546.41 g/mol
Exact Mass545.11
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H26BrF2N3O3/c1-17-13-23(35-16-20-7-8-21(28)14-22(20)29)24(27)26(34)32(17)15-18-3-5-19(6-4-18)25(33)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyBIPSOOCSFJZMPJ-UHFFFAOYSA-N
XLogP4.21
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
[1-[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]anilino]-1-oxopropan-2-yl] acetate
CID 21035288
4-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-methylbenzoic acid
CID 69021901
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[3-(morpholine-4-carbonyl)phenyl]pyridin-2-one
CID 69025877
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
N-[[3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]-2-methoxyacetamide
CID 22050071
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 142275075
4-[[3-bromo-4-(2,4-difluorophenoxy)-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 22050923
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one (CID 22050971) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one?
The InChIKey is BIPSOOCSFJZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF2N3O3/c1-17-13-23(35-16-20-7-8-21(28)14-22(20)29)24(27)26(34)32(17)15-18-3-5-19(6-4-18)25(33)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one has a molecular weight of 546.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 22050971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).