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

C30H27F2N3O4 — CID 158489495

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

5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide (PubChem CID 158489495) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 158489495
• Molecular Formula: C30H27F2N3O4
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC=O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H27F2N3O4/c1-19-4-7-26(31)21(12-19)14-23(37)13-20-5-6-24(16-27(20)32)39-25-8-10-33-29(17-25)28-15-22(18-35-28)30(38)34-9-2-3-11-36/h4-8,10-12,15-18,35H,2-3,9,13-14H2,1H3,(H,34,38)
• InChIKey: HINDTTHBPRYQQG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide (CID 158489495) is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC=O)c[nH]4)c3)cc2F)c1.

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

The InChIKey is HINDTTHBPRYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-19-4-7-26(31)21(12-19)14-23(37)13-20-5-6-24(16-27(20)32)39-25-8-10-33-29(17-25)28-15-22(18-35-28)30(38)34-9-2-3-11-36/h4-8,10-12,15-18,35H,2-3,9,13-14H2,1H3,(H,34,38).

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

5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 158489495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).