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

C27H21F2N3O5 — CID 58167831

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

2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (PubChem CID 58167831) has the molecular formula C27H21F2N3O5 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
• PubChem CID: 58167831
• Molecular Formula: C27H21F2N3O5
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
• SMILES: Cc1ccc(F)c(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)c2)c1
• InChI: InChI=1S/C27H21F2N3O5/c1-15-2-4-20(28)17(8-15)10-24(33)16-3-5-21(29)25(11-16)37-19-6-7-30-23(12-19)22-9-18(13-31-22)27(36)32-14-26(34)35/h2-9,11-13,31H,10,14H2,1H3,(H,32,36)(H,34,35)
• InChIKey: LXFXXRMEOAOTKA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (CID 58167831) is 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is Cc1ccc(F)c(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)c2)c1.

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

The InChIKey is LXFXXRMEOAOTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O5/c1-15-2-4-20(28)17(8-15)10-24(33)16-3-5-21(29)25(11-16)37-19-6-7-30-23(12-19)22-9-18(13-31-22)27(36)32-14-26(34)35/h2-9,11-13,31H,10,14H2,1H3,(H,32,36)(H,34,35).

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

2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid has a molecular weight of 505.48 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58167831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).