1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C31H27F2N3O4 — CID 155379142

IUPAC1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3F)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H27F2N3O4/c1-18-21(19-13-25(32)24(28(14-19)40-2)17-36-15-20(16-36)31(38)39)7-5-8-22(18)23-9-6-11-26(29(23)33)35-30(37)27-10-3-4-12-34-27/h3-14,20H,15-17H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyILFZLWMCKWRIKA-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.78
Rot. Bonds8

About 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379142) has the molecular formula C31H27F2N3O4 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379142
Molecular FormulaC31H27F2N3O4
Molecular Weight543.57 g/mol
Exact Mass543.20
IUPAC Name1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3F)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H27F2N3O4/c1-18-21(19-13-25(32)24(28(14-19)40-2)17-36-15-20(16-36)31(38)39)7-5-8-22(18)23-9-6-11-26(29(23)33)35-30(37)27-10-3-4-12-34-27/h3-14,20H,15-17H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyILFZLWMCKWRIKA-UHFFFAOYSA-N
XLogP5.78
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155379142) is 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3F)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ILFZLWMCKWRIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O4/c1-18-21(19-13-25(32)24(28(14-19)40-2)17-36-15-20(16-36)31(38)39)7-5-8-22(18)23-9-6-11-26(29(23)33)35-30(37)27-10-3-4-12-34-27/h3-14,20H,15-17H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 543.57 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[3-[2-fluoro-3-(pyridine-2-carbonylamino)phenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).