3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one

C29H27ClF2N2O2 — CID 22327237

IUPAC3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CC(N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C29H27ClF2N2O2/c1-17-21(15-25(33)19-9-5-4-6-10-19)29(35)27(20-11-7-14-26(36-3)28(20)30)18(2)34(17)16-22-23(31)12-8-13-24(22)32/h4-14,25H,15-16,33H2,1-3H3
InChIKeyGYZLJCCFHTYMJC-UHFFFAOYSA-N
MW509.00 g/mol
LogP6.36
Rot. Bonds7

About 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one

3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one (PubChem CID 22327237) has the molecular formula C29H27ClF2N2O2 and a molecular weight of 509.00 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one
PubChem CID22327237
Molecular FormulaC29H27ClF2N2O2
Molecular Weight509.00 g/mol
Exact Mass508.17
IUPAC Name3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CC(N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C29H27ClF2N2O2/c1-17-21(15-25(33)19-9-5-4-6-10-19)29(35)27(20-11-7-14-26(36-3)28(20)30)18(2)34(17)16-22-23(31)12-8-13-24(22)32/h4-14,25H,15-16,33H2,1-3H3
InChIKeyGYZLJCCFHTYMJC-UHFFFAOYSA-N
XLogP6.36
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one
CID 22327242
3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 11478550
1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 23450051
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 11282957
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
CID 11489161
1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,6-dimethyl-5-[(2-pyridin-2-ylethylamino)methyl]pyridin-4-one
CID 10142129
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040
2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
CID 22022083
CID 156717430
CID 156717430
2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
CID 10140585
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-hydroxy-6-methylpyrimidin-1-ium-4-one
CID 162614703
3-[(2R)-2-amino-2-phenylethyl]-1-benzyl-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
CID 11421385

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one (CID 22327237) is 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(C)c(CC(N)c3ccccc3)c2=O)c1Cl.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The InChIKey is GYZLJCCFHTYMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2O2/c1-17-21(15-25(33)19-9-5-4-6-10-19)29(35)27(20-11-7-14-26(36-3)28(20)30)18(2)34(17)16-22-23(31)12-8-13-24(22)32/h4-14,25H,15-16,33H2,1-3H3.
What are the key properties of 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one has a molecular weight of 509.00 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 22327237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).