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

C28H24FN3O5 — CID 147636637

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

3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 147636637) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
• PubChem CID: 147636637
• Molecular Formula: C28H24FN3O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cccc(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)c2)c1
• InChI: InChI=1S/C28H24FN3O5/c1-17-3-2-4-18(11-17)12-25(33)19-5-6-22(29)26(14-19)37-21-7-9-30-24(15-21)23-13-20(16-32-23)28(36)31-10-8-27(34)35/h2-7,9,11,13-16,32H,8,10,12H2,1H3,(H,31,36)(H,34,35)
• InChIKey: GGTYGOGWRRJYKT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (CID 147636637) is 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is Cc1cccc(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)c2)c1.

What is the InChIKey of 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?

The InChIKey is GGTYGOGWRRJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-17-3-2-4-18(11-17)12-25(33)19-5-6-22(29)26(14-19)37-21-7-9-30-24(15-21)23-13-20(16-32-23)28(36)31-10-8-27(34)35/h2-7,9,11,13-16,32H,8,10,12H2,1H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?

3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 147636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).