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

C34H35FN4O5 — CID 58167820

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

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide (PubChem CID 58167820) has the molecular formula C34H35FN4O5 and a molecular weight of 598.68 g/mol. Its IUPAC name is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 58167820
• Molecular Formula: C34H35FN4O5
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.26
• IUPAC Name: 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C34H35FN4O5/c1-22-4-9-30(35)24(15-22)17-27(41)16-23-5-7-28(8-6-23)44-29-10-13-36-32(19-29)31-18-25(20-38-31)34(43)37-12-2-3-33(42)39-14-11-26(40)21-39/h4-10,13,15,18-20,26,38,40H,2-3,11-12,14,16-17,21H2,1H3,(H,37,43)/t26-/m1/s1
• InChIKey: XADSZONVZYGEQW-AREMUKBSSA-N
• XLogP: 4.77
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	4.77
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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide (CID 58167820) is 5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N5CC[C@@H](O)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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide?

The InChIKey is XADSZONVZYGEQW-AREMUKBSSA-N. The full InChI is InChI=1S/C34H35FN4O5/c1-22-4-9-30(35)24(15-22)17-27(41)16-23-5-7-28(8-6-23)44-29-10-13-36-32(19-29)31-18-25(20-38-31)34(43)37-12-2-3-33(42)39-14-11-26(40)21-39/h4-10,13,15,18-20,26,38,40H,2-3,11-12,14,16-17,21H2,1H3,(H,37,43)/t26-/m1/s1.

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

5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 4.77, 12 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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58167820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).