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

C32H33F2N3O5 — CID 152940472

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

N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 152940472) has the molecular formula C32H33F2N3O5 and a molecular weight of 577.63 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 152940472
• Molecular Formula: C32H33F2N3O5
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• SMILES: CCOC(CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1)OCC
• InChI: InChI=1S/C32H33F2N3O5/c1-4-40-31(41-5-2)19-37-32(39)23-15-29(36-18-23)30-17-26(10-11-35-30)42-25-8-7-21(28(34)16-25)13-24(38)14-22-12-20(3)6-9-27(22)33/h6-12,15-18,31,36H,4-5,13-14,19H2,1-3H3,(H,37,39)
• InChIKey: UMSDZHQSBYZVCW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 152940472) is N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is CCOC(CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1)OCC.

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

The InChIKey is UMSDZHQSBYZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O5/c1-4-40-31(41-5-2)19-37-32(39)23-15-29(36-18-23)30-17-26(10-11-35-30)42-25-8-7-21(28(34)16-25)13-24(38)14-22-12-20(3)6-9-27(22)33/h6-12,15-18,31,36H,4-5,13-14,19H2,1-3H3,(H,37,39).

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

N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-diethoxyethyl)-5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 152940472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).