2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one

C28H21F5N4O2 — CID 170416788

IUPAC2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one
SMILESCc1cn(C)c(-c2nccc3[nH]c(-c4c(Oc5ccc(F)c(F)c5C)ccc(C(F)(F)F)c4C)cc(=O)c23)n1
InChIInChI=1S/C28H21F5N4O2/c1-13-12-37(4)27(35-13)26-24-18(9-10-34-26)36-19(11-20(24)38)23-14(2)16(28(31,32)33)5-7-22(23)39-21-8-6-17(29)25(30)15(21)3/h5-12H,1-4H3,(H,36,38)
InChIKeyGBLFTUZUYAKMAJ-UHFFFAOYSA-N
MW540.49 g/mol
LogP7.01
Rot. Bonds4

About 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one

2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one (PubChem CID 170416788) has the molecular formula C28H21F5N4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one
PubChem CID170416788
Molecular FormulaC28H21F5N4O2
Molecular Weight540.49 g/mol
Exact Mass540.16
IUPAC Name2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one
SMILESCc1cn(C)c(-c2nccc3[nH]c(-c4c(Oc5ccc(F)c(F)c5C)ccc(C(F)(F)F)c4C)cc(=O)c23)n1
InChIInChI=1S/C28H21F5N4O2/c1-13-12-37(4)27(35-13)26-24-18(9-10-34-26)36-19(11-20(24)38)23-14(2)16(28(31,32)33)5-7-22(23)39-21-8-6-17(29)25(30)15(21)3/h5-12H,1-4H3,(H,36,38)
InChIKeyGBLFTUZUYAKMAJ-UHFFFAOYSA-N
XLogP7.01
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
CID 169249342
2-[5-(3,4-difluoro-2-methylphenoxy)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249446
2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249148
(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide
CID 170416775
5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[3-(4-fluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazin-4-yl]-1H-1,6-naphthyridin-4-one
CID 169249500
6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(1,3-oxazol-2-yl)-1H-pyridin-4-one
CID 169250650
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one
CID 169249078
6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyridin-4-one
CID 169250512
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
CID 169249336
(4R)-4-[6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-oxo-1H-pyridin-3-yl]-1,3-oxazolidin-2-one
CID 169250713
2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
CID 169249458
6-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-2,3-dimethyl-1H-pyridin-4-one
CID 169250792

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one (CID 170416788) is 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one is Cc1cn(C)c(-c2nccc3[nH]c(-c4c(Oc5ccc(F)c(F)c5C)ccc(C(F)(F)F)c4C)cc(=O)c23)n1.
What is the InChIKey of 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one?
The InChIKey is GBLFTUZUYAKMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O2/c1-13-12-37(4)27(35-13)26-24-18(9-10-34-26)36-19(11-20(24)38)23-14(2)16(28(31,32)33)5-7-22(23)39-21-8-6-17(29)25(30)15(21)3/h5-12H,1-4H3,(H,36,38).
What are the key properties of 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one?
2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one has a molecular weight of 540.49 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)phenyl]-5-(1,4-dimethylimidazol-2-yl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 170416788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).