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

C35H35FN4O6 — CID 155379422

IUPAC1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCCO)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C35H35FN4O6/c1-20-25(23-14-29(36)28(32(15-23)46-3)19-40-17-24(18-40)35(44)45)6-4-7-26(20)27-8-5-9-30(21(27)2)39-34(43)31-11-10-22(16-38-31)33(42)37-12-13-41/h4-11,14-16,24,41H,12-13,17-19H2,1-3H3,(H,37,42)(H,39,43)(H,44,45)
InChIKeyANOCKCODEDUDML-UHFFFAOYSA-N
MW626.69 g/mol
LogP4.67
Rot. Bonds11

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

1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379422) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379422
Molecular FormulaC35H35FN4O6
Molecular Weight626.69 g/mol
Exact Mass626.25
IUPAC Name1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCCO)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C35H35FN4O6/c1-20-25(23-14-29(36)28(32(15-23)46-3)19-40-17-24(18-40)35(44)45)6-4-7-26(20)27-8-5-9-30(21(27)2)39-34(43)31-11-10-22(16-38-31)33(42)37-12-13-41/h4-11,14-16,24,41H,12-13,17-19H2,1-3H3,(H,37,42)(H,39,43)(H,44,45)
InChIKeyANOCKCODEDUDML-UHFFFAOYSA-N
XLogP4.67
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-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-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155379422) is 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-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-(2-hydroxyethylcarbamoyl)pyridine-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-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCCO)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ANOCKCODEDUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O6/c1-20-25(23-14-29(36)28(32(15-23)46-3)19-40-17-24(18-40)35(44)45)6-4-7-26(20)27-8-5-9-30(21(27)2)39-34(43)31-11-10-22(16-38-31)33(42)37-12-13-41/h4-11,14-16,24,41H,12-13,17-19H2,1-3H3,(H,37,42)(H,39,43)(H,44,45).
What are the key properties of 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).