5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide

C23H25F5N4O5 — CID 144870946

About 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide

5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide (PubChem CID 144870946) has the molecular formula C23H25F5N4O5 and a molecular weight of 532.47 g/mol. Its IUPAC name is 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide
• PubChem CID: 144870946
• Molecular Formula: C23H25F5N4O5
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.17
• IUPAC Name: 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide
• SMILES: CN(C(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2F)c(=O)c1O)C1(NCCCC(F)(F)F)CCOC1
• InChI: InChI=1S/C23H25F5N4O5/c1-32(22(6-8-37-12-22)31-7-2-5-23(26,27)28)21(36)17-19(34)18(33)15(11-29-17)20(35)30-10-13-3-4-14(24)9-16(13)25/h3-4,9,11,31,34H,2,5-8,10,12H2,1H3,(H,29,33)(H,30,35)
• InChIKey: USWPUNSAJLPGJD-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide (CID 144870946) is 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide is CN(C(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2F)c(=O)c1O)C1(NCCCC(F)(F)F)CCOC1.

What is the InChIKey of 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide?

The InChIKey is USWPUNSAJLPGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O5/c1-32(22(6-8-37-12-22)31-7-2-5-23(26,27)28)21(36)17-19(34)18(33)15(11-29-17)20(35)30-10-13-3-4-14(24)9-16(13)25/h3-4,9,11,31,34H,2,5-8,10,12H2,1H3,(H,29,33)(H,30,35).

What are the key properties of 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide?

5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide has a molecular weight of 532.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide is sourced from PubChem (CID 144870946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).