(3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide

C25H28F4N4O4 — CID 155160609

About (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide

(3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide (PubChem CID 155160609) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide
• PubChem CID: 155160609
• Molecular Formula: C25H28F4N4O4
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.20
• IUPAC Name: (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CC/C(=C\C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
• InChI: InChI=1S/C25H28F4N4O4/c1-16-10-20(26)21(30-24(35)33-3-2-17(15-33)14-25(27,28)29)13-19(16)18-11-22(32-4-7-36-8-5-32)31-23(12-18)37-9-6-34/h10-14,34H,2-9,15H2,1H3,(H,30,35)/b17-14+
• InChIKey: PSXRUKUAFVESKV-SAPNQHFASA-N
• XLogP: 4.13
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide?

The IUPAC name of (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide (CID 155160609) is (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide?

The canonical SMILES for (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC/C(=C\C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.

What is the InChIKey of (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide?

The InChIKey is PSXRUKUAFVESKV-SAPNQHFASA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-16-10-20(26)21(30-24(35)33-3-2-17(15-33)14-25(27,28)29)13-19(16)18-11-22(32-4-7-36-8-5-32)31-23(12-18)37-9-6-34/h10-14,34H,2-9,15H2,1H3,(H,30,35)/b17-14+.

What are the key properties of (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide?

(3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).