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

C27H24ClF2N3O2 — CID 22022083

IUPAC2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3Cl)nn(CC(N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24ClF2N3O2/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
InChIKeyVNWPLSOCMOPWET-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.45
Rot. Bonds7

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

2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one (PubChem CID 22022083) has the molecular formula C27H24ClF2N3O2 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
PubChem CID22022083
Molecular FormulaC27H24ClF2N3O2
Molecular Weight495.96 g/mol
Exact Mass495.15
IUPAC Name2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3Cl)nn(CC(N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24ClF2N3O2/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
InChIKeyVNWPLSOCMOPWET-UHFFFAOYSA-N
XLogP5.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one (CID 22022083) is 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one is COc1cccc(-c2c(C)c(Cc3c(F)cccc3Cl)nn(CC(N)c3ccccc3)c2=O)c1F.
What is the InChIKey of 2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
The InChIKey is VNWPLSOCMOPWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O2/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-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one?
2-(2-amino-2-phenylethyl)-6-[(2-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one has a molecular weight of 495.96 g/mol, XLogP of 5.45, 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-chloro-6-fluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 22022083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).