3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

C30H28F2N4O4 — CID 66992363

About 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (PubChem CID 66992363) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
• PubChem CID: 66992363
• Molecular Formula: C30H28F2N4O4
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cc(F)cc(Oc3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C30H28F2N4O4/c1-18(33-2)28(37)35-26-11-12-27(20-5-4-6-21(15-20)29(38)34-3)36(30(26)39)17-19-13-23(32)16-25(14-19)40-24-9-7-22(31)8-10-24/h4-16,18,33H,17H2,1-3H3,(H,34,38)(H,35,37)
• InChIKey: ZMYGUZCTSAWGBX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 101.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (CID 66992363) is 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cc(F)cc(Oc3ccc(F)cc3)c2)c1.

What is the InChIKey of 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The InChIKey is ZMYGUZCTSAWGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-18(33-2)28(37)35-26-11-12-27(20-5-4-6-21(15-20)29(38)34-3)36(30(26)39)17-19-13-23(32)16-25(14-19)40-24-9-7-22(31)8-10-24/h4-16,18,33H,17H2,1-3H3,(H,34,38)(H,35,37).

What are the key properties of 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide has a molecular weight of 546.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-fluoro-5-(4-fluorophenoxy)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 66992363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).