1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one

C25H27F2N3O3 — CID 159743186

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
SMILESCOc1ccnc(CCCCCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C25H27F2N3O3/c1-33-24-13-14-28-23(29-24)10-6-4-2-3-5-9-22(31)19-8-7-15-30(25(19)32)17-18-11-12-20(26)21(27)16-18/h7-8,11-16H,2-6,9-10,17H2,1H3
InChIKeyIUQLEEJYRSCOGI-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.74
Rot. Bonds12

About 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one

1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one (PubChem CID 159743186) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
PubChem CID159743186
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
SMILESCOc1ccnc(CCCCCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C25H27F2N3O3/c1-33-24-13-14-28-23(29-24)10-6-4-2-3-5-9-22(31)19-8-7-15-30(25(19)32)17-18-11-12-20(26)21(27)16-18/h7-8,11-16H,2-6,9-10,17H2,1H3
InChIKeyIUQLEEJYRSCOGI-UHFFFAOYSA-N
XLogP4.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-(7H-cyclopenta[b]pyridin-5-yl)hexanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
CID 157396591
1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one
CID 159666432
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one
CID 147186883
1-[(3-chlorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
CID 59362459
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836
1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one
CID 153041308
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
CID 158251380
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
CID 67476235
ethene;6-[4-oxo-4-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]butoxy]-1,3-dihydroindol-2-one
CID 159651260

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one (CID 159743186) is 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one is COc1ccnc(CCCCCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one?
The InChIKey is IUQLEEJYRSCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-33-24-13-14-28-23(29-24)10-6-4-2-3-5-9-22(31)19-8-7-15-30(25(19)32)17-18-11-12-20(26)21(27)16-18/h7-8,11-16H,2-6,9-10,17H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one has a molecular weight of 455.51 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one is sourced from PubChem (CID 159743186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).