3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one

C34H28F3N3O4 — CID 159794622

IUPAC3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccccc5)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C34H28F3N3O4/c1-43-30-13-12-24(16-31(30)44-2)25-15-26(33(38)39-17-25)23-10-8-21(9-11-23)14-29(41)28-19-40(20-34(35,36)37)18-27(32(28)42)22-6-4-3-5-7-22/h3-13,15-19H,14,20H2,1-2H3,(H2,38,39)
InChIKeyNIZWIDBFXPTRJB-UHFFFAOYSA-N
MW599.61 g/mol
LogP6.83
Rot. Bonds9

About 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one (PubChem CID 159794622) has the molecular formula C34H28F3N3O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one.

Molecular Properties

Compound Name3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one
PubChem CID159794622
Molecular FormulaC34H28F3N3O4
Molecular Weight599.61 g/mol
Exact Mass599.20
IUPAC Name3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccccc5)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C34H28F3N3O4/c1-43-30-13-12-24(16-31(30)44-2)25-15-26(33(38)39-17-25)23-10-8-21(9-11-23)14-29(41)28-19-40(20-34(35,36)37)18-27(32(28)42)22-6-4-3-5-7-22/h3-13,15-19H,14,20H2,1-2H3,(H2,38,39)
InChIKeyNIZWIDBFXPTRJB-UHFFFAOYSA-N
XLogP6.83
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
CID 161136772
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157265802
3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
CID 162119317
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 162066075
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one
CID 158166502
3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157301275
3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(2-fluoroethyl)-5-phenylpyridin-4-one
CID 159496690
3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 158805899
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129110706
4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile
CID 157307929
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300293

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one?
The IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one (CID 159794622) is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one.
What is the SMILES notation for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one?
The canonical SMILES for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccccc5)c4=O)cc3)c2)cc1OC.
What is the InChIKey of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one?
The InChIKey is NIZWIDBFXPTRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O4/c1-43-30-13-12-24(16-31(30)44-2)25-15-26(33(38)39-17-25)23-10-8-21(9-11-23)14-29(41)28-19-40(20-34(35,36)37)18-27(32(28)42)22-6-4-3-5-7-22/h3-13,15-19H,14,20H2,1-2H3,(H2,38,39).
What are the key properties of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one?
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one has a molecular weight of 599.61 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one is sourced from PubChem (CID 159794622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).