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

C33H32FN3O5 — CID 155288565

IUPAC1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C33H32FN3O5/c1-19-24(21-13-28(34)27(31(14-21)42-4)18-37-16-22(17-37)33(39)40)7-5-8-25(19)26-9-6-10-29(20(26)2)36-32(38)30-12-11-23(41-3)15-35-30/h5-15,22H,16-18H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyGMWUMSYDBHKOJV-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.96
Rot. Bonds9

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

1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155288565) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155288565
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C33H32FN3O5/c1-19-24(21-13-28(34)27(31(14-21)42-4)18-37-16-22(17-37)33(39)40)7-5-8-25(19)26-9-6-10-29(20(26)2)36-32(38)30-12-11-23(41-3)15-35-30/h5-15,22H,16-18H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyGMWUMSYDBHKOJV-UHFFFAOYSA-N
XLogP5.96
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155288565) is 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)nc1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GMWUMSYDBHKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-19-24(21-13-28(34)27(31(14-21)42-4)18-37-16-22(17-37)33(39)40)7-5-8-25(19)26-9-6-10-29(20(26)2)36-32(38)30-12-11-23(41-3)15-35-30/h5-15,22H,16-18H2,1-4H3,(H,36,38)(H,39,40).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 569.63 g/mol, XLogP of 5.96, 9 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-[3-[3-[(5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155288565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).