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

C29H26FN3O4 — CID 155379431

IUPAC6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H26FN3O4/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)33-28(34)26-11-10-18(15-32-26)29(35)36/h4-13,15H,14,31H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyQRCQRIMDBYKRQC-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.59
Rot. Bonds7

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

6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 155379431) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID155379431
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H26FN3O4/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)33-28(34)26-11-10-18(15-32-26)29(35)36/h4-13,15H,14,31H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyQRCQRIMDBYKRQC-UHFFFAOYSA-N
XLogP5.59
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.59
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-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (CID 155379431) is 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is COc1cc(-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-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is QRCQRIMDBYKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)33-28(34)26-11-10-18(15-32-26)29(35)36/h4-13,15H,14,31H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 5.59, 7 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-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155379431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).