5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid

C25H21N3O4 — CID 46179655

IUPAC5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)nc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21N3O4/c1-15-13-17(24(26)29)5-9-20(15)23-21(16-3-7-19(32-2)8-4-16)11-12-28(23)18-6-10-22(25(30)31)27-14-18/h3-14H,1-2H3,(H2,26,29)(H,30,31)
InChIKeyHOJFHRGFKYOQMO-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.32
Rot. Bonds6

About 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid

5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid (PubChem CID 46179655) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid
PubChem CID46179655
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)nc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21N3O4/c1-15-13-17(24(26)29)5-9-20(15)23-21(16-3-7-19(32-2)8-4-16)11-12-28(23)18-6-10-22(25(30)31)27-14-18/h3-14H,1-2H3,(H2,26,29)(H,30,31)
InChIKeyHOJFHRGFKYOQMO-UHFFFAOYSA-N
XLogP4.32
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid (CID 46179655) is 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid is COc1ccc(-c2ccn(-c3ccc(C(=O)O)nc3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid?
The InChIKey is HOJFHRGFKYOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-15-13-17(24(26)29)5-9-20(15)23-21(16-3-7-19(32-2)8-4-16)11-12-28(23)18-6-10-22(25(30)31)27-14-18/h3-14H,1-2H3,(H2,26,29)(H,30,31).
What are the key properties of 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid?
5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46179655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).