6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid

C30H28FN3O4 — CID 155379429

IUPAC6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H28FN3O4/c1-4-38-28-14-20(13-25(31)24(28)15-32)21-7-5-8-22(17(21)2)23-9-6-10-26(18(23)3)34-29(35)27-12-11-19(16-33-27)30(36)37/h5-14,16H,4,15,32H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyLRYSHUQZGLJGDG-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.98
Rot. Bonds8

About 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid

6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 155379429) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID155379429
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H28FN3O4/c1-4-38-28-14-20(13-25(31)24(28)15-32)21-7-5-8-22(17(21)2)23-9-6-10-26(18(23)3)34-29(35)27-12-11-19(16-33-27)30(36)37/h5-14,16H,4,15,32H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyLRYSHUQZGLJGDG-UHFFFAOYSA-N
XLogP5.98
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (CID 155379429) is 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is CCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is LRYSHUQZGLJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-4-38-28-14-20(13-25(31)24(28)15-32)21-7-5-8-22(17(21)2)23-9-6-10-26(18(23)3)34-29(35)27-12-11-19(16-33-27)30(36)37/h5-14,16H,4,15,32H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155379429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).