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

C29H26FN3O5 — CID 58167842

IUPAC3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H26FN3O5/c1-18-2-7-25(30)20(12-18)14-22(34)13-19-3-5-23(6-4-19)38-24-8-10-31-27(16-24)26-15-21(17-33-26)29(37)32-11-9-28(35)36/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H,32,37)(H,35,36)
InChIKeyZFSKKHNBNDNCAM-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.88
Rot. Bonds11

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

3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 58167842) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
PubChem CID58167842
Molecular FormulaC29H26FN3O5
Molecular Weight515.54 g/mol
Exact Mass515.19
IUPAC Name3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H26FN3O5/c1-18-2-7-25(30)20(12-18)14-22(34)13-19-3-5-23(6-4-19)38-24-8-10-31-27(16-24)26-15-21(17-33-26)29(37)32-11-9-28(35)36/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H,32,37)(H,35,36)
InChIKeyZFSKKHNBNDNCAM-UHFFFAOYSA-N
XLogP4.88
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
5''-(4-Ethoxy-phenylcarbamoyl)-[2,2'']bipyridinyl-5-carboxylic acid
CID 14925426
ethyl 1-(1H-indol-5-ylcarbonyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 16189957
N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 50915113
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide
CID 51000803
3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 51000881
methyl 1-(3-{[(5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}propyl)pyrrolidine-2-carboxylate
CID 51000882
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (CID 58167842) is 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The InChIKey is ZFSKKHNBNDNCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-18-2-7-25(30)20(12-18)14-22(34)13-19-3-5-23(6-4-19)38-24-8-10-31-27(16-24)26-15-21(17-33-26)29(37)32-11-9-28(35)36/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 515.54 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58167842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).