5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

C21H23FIN3O4 — CID 145267536

About 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (PubChem CID 145267536) has the molecular formula C21H23FIN3O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
• PubChem CID: 145267536
• Molecular Formula: C21H23FIN3O4
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.07
• IUPAC Name: 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
• SMILES: CCO[C@@H]1C/C1=I\NC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccc(F)c(C)c2)c1
• InChI: InChI=1S/C21H23FIN3O4/c1-4-30-18-9-17(18)23-25-19(27)14-8-15(20(28)24-3)21(29)26(11-14)10-13-5-6-16(22)12(2)7-13/h5-8,11,18H,4,9-10H2,1-3H3,(H,24,28)(H,25,27)/t18-/m1/s1
• InChIKey: CIWXXGODWLLFCT-GOSISDBHSA-N
• XLogP: 2.30
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (CID 145267536) is 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.

What is the SMILES notation for 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?

The canonical SMILES for 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is CCO[C@@H]1C/C1=I\NC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccc(F)c(C)c2)c1.

What is the InChIKey of 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?

The InChIKey is CIWXXGODWLLFCT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FIN3O4/c1-4-30-18-9-17(18)23-25-19(27)14-8-15(20(28)24-3)21(29)26(11-14)10-13-5-6-16(22)12(2)7-13/h5-8,11,18H,4,9-10H2,1-3H3,(H,24,28)(H,25,27)/t18-/m1/s1.

What are the key properties of 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?

5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide has a molecular weight of 527.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[(2R)-2-ethoxycyclopropylidene]-λ3-iodanyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 145267536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).