5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide

C35H39FN4O4 — CID 158066580

About 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide (PubChem CID 158066580) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 158066580
• Molecular Formula: C35H39FN4O4
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC(CO)C5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C35H39FN4O4/c1-24-5-10-32(36)27(16-24)18-29(42)17-25-6-8-30(9-7-25)44-31-11-13-37-34(20-31)33-19-28(21-39-33)35(43)38-12-3-15-40-14-2-4-26(22-40)23-41/h5-11,13,16,19-21,26,39,41H,2-4,12,14-15,17-18,22-23H2,1H3,(H,38,43)
• InChIKey: FLHMJEIKJZXDGV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide (CID 158066580) is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC(CO)C5)c[nH]4)c3)cc2)c1.

What is the InChIKey of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The InChIKey is FLHMJEIKJZXDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-24-5-10-32(36)27(16-24)18-29(42)17-25-6-8-30(9-7-25)44-31-11-13-37-34(20-31)33-19-28(21-39-33)35(43)38-12-3-15-40-14-2-4-26(22-40)23-41/h5-11,13,16,19-21,26,39,41H,2-4,12,14-15,17-18,22-23H2,1H3,(H,38,43).

What are the key properties of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 598.72 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 158066580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).