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

C30H29FN4O4 — CID 58167909

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

N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 58167909) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 58167909
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(N)=O)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C30H29FN4O4/c1-19-4-9-26(31)21(13-19)15-23(36)14-20-5-7-24(8-6-20)39-25-10-12-33-28(17-25)27-16-22(18-35-27)30(38)34-11-2-3-29(32)37/h4-10,12-13,16-18,35H,2-3,11,14-15H2,1H3,(H2,32,37)(H,34,38)
• InChIKey: QSWWXRJPFFUAKL-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 127.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 58167909) is N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(N)=O)c[nH]4)c3)cc2)c1.

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

The InChIKey is QSWWXRJPFFUAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-19-4-9-26(31)21(13-19)15-23(36)14-20-5-7-24(8-6-20)39-25-10-12-33-28(17-25)27-16-22(18-35-27)30(38)34-11-2-3-29(32)37/h4-10,12-13,16-18,35H,2-3,11,14-15H2,1H3,(H2,32,37)(H,34,38).

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

N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-4-oxobutyl)-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58167909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).