2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one

C27H24F3N3O2 — CID 10140585

IUPAC2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3F)nn(CC(N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24F3N3O2/c1-16-23(14-19-20(28)11-7-12-21(19)29)32-33(15-22(31)17-8-4-3-5-9-17)27(34)25(16)18-10-6-13-24(35-2)26(18)30/h3-13,22H,14-15,31H2,1-2H3
InChIKeyRCBOPIPZZCZBCM-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.94
Rot. Bonds7

About 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one

2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one (PubChem CID 10140585) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
PubChem CID10140585
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3F)nn(CC(N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24F3N3O2/c1-16-23(14-19-20(28)11-7-12-21(19)29)32-33(15-22(31)17-8-4-3-5-9-17)27(34)25(16)18-10-6-13-24(35-2)26(18)30/h3-13,22H,14-15,31H2,1-2H3
InChIKeyRCBOPIPZZCZBCM-UHFFFAOYSA-N
XLogP4.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
CID 22022083
2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
CID 22313041
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
2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 22313002
CID 156717430
CID 156717430
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
(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 123229098
6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 22716570
3-(2-amino-2-phenylethyl)-5-(2-chloro-3-methoxyphenyl)-1-[(2,6-difluorophenyl)methyl]-2,6-dimethylpyridin-4-one
CID 22327237
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 22313069
ethyl 4-[[[(3S)-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-3-yl]-phenylmethyl]-methylamino]butanoate
CID 71475553
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one (CID 10140585) is 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one is COc1cccc(-c2c(C)c(Cc3c(F)cccc3F)nn(CC(N)c3ccccc3)c2=O)c1F.
What is the InChIKey of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The InChIKey is RCBOPIPZZCZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-16-23(14-19-20(28)11-7-12-21(19)29)32-33(15-22(31)17-8-4-3-5-9-17)27(34)25(16)18-10-6-13-24(35-2)26(18)30/h3-13,22H,14-15,31H2,1-2H3.
What are the key properties of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one has a molecular weight of 479.50 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 10140585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).