5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide

C35H38F2N4O4 — CID 158309589

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

5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide (PubChem CID 158309589) has the molecular formula C35H38F2N4O4 and a molecular weight of 616.71 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 158309589
• Molecular Formula: C35H38F2N4O4
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.29
• IUPAC Name: 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC(CO)C5)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C35H38F2N4O4/c1-23-5-8-31(36)26(14-23)16-28(43)15-25-6-7-29(18-32(25)37)45-30-9-11-38-34(19-30)33-17-27(20-40-33)35(44)39-10-3-13-41-12-2-4-24(21-41)22-42/h5-9,11,14,17-20,24,40,42H,2-4,10,12-13,15-16,21-22H2,1H3,(H,39,44)
• InChIKey: GNNARTNGJIVQCH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	5.63
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-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide (CID 158309589) is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-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-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC(CO)C5)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-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide?

The InChIKey is GNNARTNGJIVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O4/c1-23-5-8-31(36)26(14-23)16-28(43)15-25-6-7-29(18-32(25)37)45-30-9-11-38-34(19-30)33-17-27(20-40-33)35(44)39-10-3-13-41-12-2-4-24(21-41)22-42/h5-9,11,14,17-20,24,40,42H,2-4,10,12-13,15-16,21-22H2,1H3,(H,39,44).

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

5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 616.71 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 158309589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).