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

C31H28FN3O4 — CID 155379581

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyUMSSVZAJZJVSRB-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.64
Rot. Bonds8

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

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379581) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379581
Molecular FormulaC31H28FN3O4
Molecular Weight525.58 g/mol
Exact Mass525.21
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyUMSSVZAJZJVSRB-UHFFFAOYSA-N
XLogP5.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379581) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UMSSVZAJZJVSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).