4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid

C26H21FN2O4 — CID 46179567

IUPAC4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H21FN2O4/c1-15-13-17(25(28)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-29(24)18-6-10-22(26(31)32)23(27)14-18/h3-14H,1-2H3,(H2,28,30)(H,31,32)
InChIKeyICTJIUONCVGYQN-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.06
Rot. Bonds6

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

4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid (PubChem CID 46179567) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
PubChem CID46179567
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H21FN2O4/c1-15-13-17(25(28)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-29(24)18-6-10-22(26(31)32)23(27)14-18/h3-14H,1-2H3,(H2,28,30)(H,31,32)
InChIKeyICTJIUONCVGYQN-UHFFFAOYSA-N
XLogP5.06
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid (CID 46179567) is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid is COc1ccc(-c2ccn(-c3ccc(C(=O)O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid?
The InChIKey is ICTJIUONCVGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-15-13-17(25(28)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-29(24)18-6-10-22(26(31)32)23(27)14-18/h3-14H,1-2H3,(H2,28,30)(H,31,32).
What are the key properties of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid?
4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid has a molecular weight of 444.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 46179567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).