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

C33H32FN3O5 — CID 58167870

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

2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 58167870) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid
• PubChem CID: 58167870
• Molecular Formula: C33H32FN3O5
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(CC(=O)O)CC5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C33H32FN3O5/c1-21-2-7-29(34)24(14-21)17-26(38)15-22-3-5-27(6-4-22)42-28-8-11-35-31(19-28)30-18-25(20-36-30)33(41)37-12-9-23(10-13-37)16-32(39)40/h2-8,11,14,18-20,23,36H,9-10,12-13,15-17H2,1H3,(H,39,40)
• InChIKey: QRHWRWPHMWNGDN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid (CID 58167870) is 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(CC(=O)O)CC5)c[nH]4)c3)cc2)c1.

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

The InChIKey is QRHWRWPHMWNGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-21-2-7-29(34)24(14-21)17-26(38)15-22-3-5-27(6-4-22)42-28-8-11-35-31(19-28)30-18-25(20-36-30)33(41)37-12-9-23(10-13-37)16-32(39)40/h2-8,11,14,18-20,23,36H,9-10,12-13,15-17H2,1H3,(H,39,40).

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

2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 569.63 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58167870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).