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

C33H33F6N7O5 — CID 87546575

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

4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid (PubChem CID 87546575) has the molecular formula C33H33F6N7O5 and a molecular weight of 721.66 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid
• PubChem CID: 87546575
• Molecular Formula: C33H33F6N7O5
• Molecular Weight: 721.66 g/mol
• Exact Mass: 721.24
• IUPAC Name: 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
• InChI: InChI=1S/C33H33F6N7O5/c1-2-22-16-24(29-25(5-6-27(44-29)33(37,38)39)46(22)31(49)51-9-3-4-28(47)48)43-30-41-18-26(45-7-10-50-11-8-45)23(42-30)15-19-12-20(17-40)14-21(13-19)32(34,35)36/h5-6,12-14,18,22,24H,2-4,7-11,15-16H2,1H3,(H,47,48)(H,41,42,43)/t22-,24+/m1/s1
• InChIKey: MAZYQLVMYDFKBA-VWNXMTODSA-N
• XLogP: 6.35
• TPSA: 153.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid (CID 87546575) is 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid.

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

The canonical SMILES for 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O.

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

The InChIKey is MAZYQLVMYDFKBA-VWNXMTODSA-N. The full InChI is InChI=1S/C33H33F6N7O5/c1-2-22-16-24(29-25(5-6-27(44-29)33(37,38)39)46(22)31(49)51-9-3-4-28(47)48)43-30-41-18-26(45-7-10-50-11-8-45)23(42-30)15-19-12-20(17-40)14-21(13-19)32(34,35)36/h5-6,12-14,18,22,24H,2-4,7-11,15-16H2,1H3,(H,47,48)(H,41,42,43)/t22-,24+/m1/s1.

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

4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid has a molecular weight of 721.66 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 87546575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).