2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

C32H32FN3O3 — CID 158895026

About 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (PubChem CID 158895026) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
• PubChem CID: 158895026
• Molecular Formula: C32H32FN3O3
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
• SMILES: Cc1c[nH]cc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(F)c1
• InChI: InChI=1S/C32H32FN3O3/c1-21-19-34-20-28(21)32(39)18-23-4-11-30(29(33)16-23)35-25-7-2-22(3-8-25)17-31(38)24-5-9-26(10-6-24)36-14-12-27(37)13-15-36/h2-11,16,19-20,27,34-35,37H,12-15,17-18H2,1H3
• InChIKey: JESNRGJGANGKOS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?

The IUPAC name of 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (CID 158895026) is 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?

The canonical SMILES for 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is Cc1c[nH]cc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(F)c1.

What is the InChIKey of 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?

The InChIKey is JESNRGJGANGKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-21-19-34-20-28(21)32(39)18-23-4-11-30(29(33)16-23)35-25-7-2-22(3-8-25)17-31(38)24-5-9-26(10-6-24)36-14-12-27(37)13-15-36/h2-11,16,19-20,27,34-35,37H,12-15,17-18H2,1H3.

What are the key properties of 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?

2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone has a molecular weight of 525.62 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 158895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).