1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one

C29H28F3N3O2 — CID 10142129

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CNCCc3ccccn3)c2=O)c1F
InChIInChI=1S/C29H28F3N3O2/c1-18-22(16-33-15-13-20-8-4-5-14-34-20)29(36)27(21-9-6-12-26(37-3)28(21)32)19(2)35(18)17-23-24(30)10-7-11-25(23)31/h4-12,14,33H,13,15-17H2,1-3H3
InChIKeyDZLDPVCMEOCBMW-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.33
Rot. Bonds9

About 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one

1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one (PubChem CID 10142129) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one
PubChem CID10142129
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CNCCc3ccccn3)c2=O)c1F
InChIInChI=1S/C29H28F3N3O2/c1-18-22(16-33-15-13-20-8-4-5-14-34-20)29(36)27(21-9-6-12-26(37-3)28(21)32)19(2)35(18)17-23-24(30)10-7-11-25(23)31/h4-12,14,33H,13,15-17H2,1-3H3
InChIKeyDZLDPVCMEOCBMW-UHFFFAOYSA-N
XLogP5.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione
CID 11202636
4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid
CID 175425207
1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 11319400
1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione
CID 10098618
4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal
CID 170436003
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 102876230
sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate
CID 169427102
4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 159812826
2-(2-fluoro-6-methoxyphenyl)pyridine
CID 66942163
2-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 4723813
N-[(4-fluorophenyl)methyl]-2-pyridin-2-ylethanamine
CID 13082717
1-[(2,6-dimethylphenyl)methyl]-2-(2-fluorophenyl)-4-methoxybenzimidazole
CID 507354

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one (CID 10142129) is 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CNCCc3ccccn3)c2=O)c1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one?
The InChIKey is DZLDPVCMEOCBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-18-22(16-33-15-13-20-8-4-5-14-34-20)29(36)27(21-9-6-12-26(37-3)28(21)32)19(2)35(18)17-23-24(30)10-7-11-25(23)31/h4-12,14,33H,13,15-17H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one?
1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one has a molecular weight of 507.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one is sourced from PubChem (CID 10142129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).