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

C28H24FN3O5 — CID 58167774

IUPAC2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H24FN3O5/c1-17-3-2-4-18(9-17)10-21(33)11-19-5-6-22(13-24(19)29)37-23-7-8-30-26(14-23)25-12-20(15-31-25)28(36)32-16-27(34)35/h2-9,12-15,31H,10-11,16H2,1H3,(H,32,36)(H,34,35)
InChIKeyJTVGULXNYNTJQE-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.49
Rot. Bonds10

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

2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (PubChem CID 58167774) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
PubChem CID58167774
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H24FN3O5/c1-17-3-2-4-18(9-17)10-21(33)11-19-5-6-22(13-24(19)29)37-23-7-8-30-26(14-23)25-12-20(15-31-25)28(36)32-16-27(34)35/h2-9,12-15,31H,10-11,16H2,1H3,(H,32,36)(H,34,35)
InChIKeyJTVGULXNYNTJQE-UHFFFAOYSA-N
XLogP4.49
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-1H-indol-5-yl] acetate
CID 506219
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
N-(1-{[(3-pyridinylmethyl)amino]carbonyl}-2-{5-[3-(trifluoromethyl)phenyl]-2-furyl}vinyl)benzamide
CID 5736250
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889
2-[2-[2-(4-Fluorophenyl)ethyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 71450358
4-(3-methoxybenzoyl)-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 1485186
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (CID 58167774) is 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The InChIKey is JTVGULXNYNTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-17-3-2-4-18(9-17)10-21(33)11-19-5-6-22(13-24(19)29)37-23-7-8-30-26(14-23)25-12-20(15-31-25)28(36)32-16-27(34)35/h2-9,12-15,31H,10-11,16H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid has a molecular weight of 501.51 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58167774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).