5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide

C33H35FN4O4 — CID 58167833

About 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide (PubChem CID 58167833) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58167833
• Molecular Formula: C33H35FN4O4
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.26
• IUPAC Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCOCC5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C33H35FN4O4/c1-23-3-8-30(34)25(17-23)19-27(39)18-24-4-6-28(7-5-24)42-29-9-11-35-32(21-29)31-20-26(22-37-31)33(40)36-10-2-12-38-13-15-41-16-14-38/h3-9,11,17,20-22,37H,2,10,12-16,18-19H2,1H3,(H,36,40)
• InChIKey: WJDZCSUKGBBWJG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide (CID 58167833) is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCOCC5)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-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide?

The InChIKey is WJDZCSUKGBBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-23-3-8-30(34)25(17-23)19-27(39)18-24-4-6-28(7-5-24)42-29-9-11-35-32(21-29)31-20-26(22-37-31)33(40)36-10-2-12-38-13-15-41-16-14-38/h3-9,11,17,20-22,37H,2,10,12-16,18-19H2,1H3,(H,36,40).

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

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 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-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58167833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).