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

C33H26F4N4O4 — CID 161136772

IUPAC3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)cc5)c4=O)cn3)c2)cc1OC
InChIInChI=1S/C33H26F4N4O4/c1-44-29-10-6-21(13-30(29)45-2)22-12-24(32(38)40-15-22)27-9-3-19(14-39-27)11-28(42)26-17-41(18-33(35,36)37)16-25(31(26)43)20-4-7-23(34)8-5-20/h3-10,12-17H,11,18H2,1-2H3,(H2,38,40)
InChIKeyUMXABKKFFHHDQD-UHFFFAOYSA-N
MW618.59 g/mol
LogP6.37
Rot. Bonds9

About 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

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 (PubChem CID 161136772) has the molecular formula C33H26F4N4O4 and a molecular weight of 618.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
PubChem CID161136772
Molecular FormulaC33H26F4N4O4
Molecular Weight618.59 g/mol
Exact Mass618.19
IUPAC Name3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)cc5)c4=O)cn3)c2)cc1OC
InChIInChI=1S/C33H26F4N4O4/c1-44-29-10-6-21(13-30(29)45-2)22-12-24(32(38)40-15-22)27-9-3-19(14-39-27)11-28(42)26-17-41(18-33(35,36)37)16-25(31(26)43)20-4-7-23(34)8-5-20/h3-10,12-17H,11,18H2,1-2H3,(H2,38,40)
InChIKeyUMXABKKFFHHDQD-UHFFFAOYSA-N
XLogP6.37
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
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-[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-[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-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 162066075
N-[6-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]pyridazin-3-yl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135107
3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 160698229
3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 159941776
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-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-3-carboxamide
CID 162563386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)cc5)c4=O)cn3)c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is UMXABKKFFHHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N4O4/c1-44-29-10-6-21(13-30(29)45-2)22-12-24(32(38)40-15-22)27-9-3-19(14-39-27)11-28(42)26-17-41(18-33(35,36)37)16-25(31(26)43)20-4-7-23(34)8-5-20/h3-10,12-17H,11,18H2,1-2H3,(H2,38,40).
What are the key properties of 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?
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 has a molecular weight of 618.59 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161136772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).