1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C32H29F2N3O4 — CID 155379158

IUPAC1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(F)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C32H29F2N3O4/c1-18-23(20-12-27(34)26(30(13-20)41-3)17-37-15-21(16-37)32(39)40)6-4-7-24(18)25-8-5-9-28(19(25)2)36-31(38)29-11-10-22(33)14-35-29/h4-14,21H,15-17H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyQCNQKLUEUMIFPG-UHFFFAOYSA-N
MW557.60 g/mol
LogP6.09
Rot. Bonds8

About 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379158) has the molecular formula C32H29F2N3O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379158
Molecular FormulaC32H29F2N3O4
Molecular Weight557.60 g/mol
Exact Mass557.21
IUPAC Name1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(F)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C32H29F2N3O4/c1-18-23(20-12-27(34)26(30(13-20)41-3)17-37-15-21(16-37)32(39)40)6-4-7-24(18)25-8-5-9-28(19(25)2)36-31(38)29-11-10-22(33)14-35-29/h4-14,21H,15-17H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyQCNQKLUEUMIFPG-UHFFFAOYSA-N
XLogP6.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 56.09
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-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155379158) is 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(F)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QCNQKLUEUMIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O4/c1-18-23(20-12-27(34)26(30(13-20)41-3)17-37-15-21(16-37)32(39)40)6-4-7-24(18)25-8-5-9-28(19(25)2)36-31(38)29-11-10-22(33)14-35-29/h4-14,21H,15-17H2,1-3H3,(H,36,38)(H,39,40).
What are the key properties of 1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-4-[3-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 557.60 g/mol, XLogP of 6.09, 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-[3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).