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

C31H32F2N4O4 — CID 118069730

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

5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide (PubChem CID 118069730) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 118069730
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(-c2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCOC(CO)C5)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C31H32F2N4O4/c1-20-3-6-27(32)26(13-20)25-5-4-22(15-28(25)33)41-23-7-9-34-30(16-23)29-14-21(17-36-29)31(39)35-8-2-10-37-11-12-40-24(18-37)19-38/h3-7,9,13-17,24,36,38H,2,8,10-12,18-19H2,1H3,(H,35,39)
• InChIKey: GGZIDNZYLIJZRZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 99.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.94
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-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide (CID 118069730) is 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(-c2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCOC(CO)C5)c[nH]4)c3)cc2F)c1.

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

The InChIKey is GGZIDNZYLIJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-20-3-6-27(32)26(13-20)25-5-4-22(15-28(25)33)41-23-7-9-34-30(16-23)29-14-21(17-36-29)31(39)35-8-2-10-37-11-12-40-24(18-37)19-38/h3-7,9,13-17,24,36,38H,2,8,10-12,18-19H2,1H3,(H,35,39).

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

5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.94, 10 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-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118069730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).