1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C32H31FN4O4 — CID 155379159

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C32H31FN4O4/c1-18-13-34-30(35-14-18)31(38)36-28-10-6-9-25(20(28)3)24-8-5-7-23(19(24)2)21-11-27(33)26(29(12-21)41-4)17-37-15-22(16-37)32(39)40/h5-14,22H,15-17H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyDGABQGUNNYOFJJ-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.65
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379159) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379159
Molecular FormulaC32H31FN4O4
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C32H31FN4O4/c1-18-13-34-30(35-14-18)31(38)36-28-10-6-9-25(20(28)3)24-8-5-7-23(19(24)2)21-11-27(33)26(29(12-21)41-4)17-37-15-22(16-37)32(39)40/h5-14,22H,15-17H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyDGABQGUNNYOFJJ-UHFFFAOYSA-N
XLogP5.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379159) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DGABQGUNNYOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-18-13-34-30(35-14-18)31(38)36-28-10-6-9-25(20(28)3)24-8-5-7-23(19(24)2)21-11-27(33)26(29(12-21)41-4)17-37-15-22(16-37)32(39)40/h5-14,22H,15-17H2,1-4H3,(H,36,38)(H,39,40).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 554.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyrimidine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).