4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid

C33H36F3N7O6 — CID 11592787

About 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid

4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid (PubChem CID 11592787) has the molecular formula C33H36F3N7O6 and a molecular weight of 683.69 g/mol. Its IUPAC name is 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid
• PubChem CID: 11592787
• Molecular Formula: C33H36F3N7O6
• Molecular Weight: 683.69 g/mol
• Exact Mass: 683.27
• IUPAC Name: 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid
• SMILES: CCC1CC(N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2nc(OC)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C33H36F3N7O6/c1-3-24-16-27(30-26(6-7-28(40-30)47-2)43(24)32(46)49-10-4-5-29(44)45)42(20-22-13-21(17-37)14-23(15-22)33(34,35)36)31-38-18-25(19-39-31)41-8-11-48-12-9-41/h6-7,13-15,18-19,24,27H,3-5,8-12,16,20H2,1-2H3,(H,44,45)
• InChIKey: GREMYOFAJKUEDV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 154.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid?

The IUPAC name of 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid (CID 11592787) is 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid.

What is the SMILES notation for 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid?

The canonical SMILES for 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid is CCC1CC(N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2nc(OC)ccc2N1C(=O)OCCCC(=O)O.

What is the InChIKey of 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid?

The InChIKey is GREMYOFAJKUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O6/c1-3-24-16-27(30-26(6-7-28(40-30)47-2)43(24)32(46)49-10-4-5-29(44)45)42(20-22-13-21(17-37)14-23(15-22)33(34,35)36)31-38-18-25(19-39-31)41-8-11-48-12-9-41/h6-7,13-15,18-19,24,27H,3-5,8-12,16,20H2,1-2H3,(H,44,45).

What are the key properties of 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid?

4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid has a molecular weight of 683.69 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 11592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).