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

C30H29FN4O5 — CID 58167812

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

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide (PubChem CID 58167812) has the molecular formula C30H29FN4O5 and a molecular weight of 544.58 g/mol. Its IUPAC name is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 58167812
• Molecular Formula: C30H29FN4O5
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.21
• IUPAC Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)NO)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C30H29FN4O5/c1-19-4-9-26(31)21(13-19)15-23(36)14-20-5-7-24(8-6-20)40-25-10-12-32-28(17-25)27-16-22(18-34-27)30(38)33-11-2-3-29(37)35-39/h4-10,12-13,16-18,34,39H,2-3,11,14-15H2,1H3,(H,33,38)(H,35,37)
• InChIKey: VTTLLGGKVZULHC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide (CID 58167812) is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)NO)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-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide?

The InChIKey is VTTLLGGKVZULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5/c1-19-4-9-26(31)21(13-19)15-23(36)14-20-5-7-24(8-6-20)40-25-10-12-32-28(17-25)27-16-22(18-34-27)30(38)33-11-2-3-29(37)35-39/h4-10,12-13,16-18,34,39H,2-3,11,14-15H2,1H3,(H,33,38)(H,35,37).

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

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 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-[4-(hydroxyamino)-4-oxobutyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58167812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).