5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C26H21FN2O4 — CID 58167794

IUPAC5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C26H21FN2O4/c1-16-2-7-23(27)18(10-16)12-20(30)11-17-3-5-21(6-4-17)33-22-8-9-28-25(14-22)24-13-19(15-29-24)26(31)32/h2-10,13-15,29H,11-12H2,1H3,(H,31,32)
InChIKeyYAQPFVYGBQNVKK-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.37
Rot. Bonds8

About 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 58167794) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID58167794
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Name5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C26H21FN2O4/c1-16-2-7-23(27)18(10-16)12-20(30)11-17-3-5-21(6-4-17)33-22-8-9-28-25(14-22)24-13-19(15-29-24)26(31)32/h2-10,13-15,29H,11-12H2,1H3,(H,31,32)
InChIKeyYAQPFVYGBQNVKK-UHFFFAOYSA-N
XLogP5.37
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
5''-(4-Ethoxy-phenylcarbamoyl)-[2,2'']bipyridinyl-5-carboxylic acid
CID 14925426
Ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-3-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
CID 70681092
3-[(4-hydroxyphenyl)methyl]-1-pyridin-2-yl-2H-chromeno[2,3-c]pyrrol-9-one
CID 137658794
2-[[6-(5-Ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187573
2-[[6-(2-Fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847794
3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 51000881
1-[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 51000883
N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 51000884
2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
CID 51000885
4-{[(5-{4-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}butanoic acid
CID 51000959
4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
CID 51000960

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 58167794) is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is YAQPFVYGBQNVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-16-2-7-23(27)18(10-16)12-20(30)11-17-3-5-21(6-4-17)33-22-8-9-28-25(14-22)24-13-19(15-29-24)26(31)32/h2-10,13-15,29H,11-12H2,1H3,(H,31,32).
What are the key properties of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 444.46 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58167794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).