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

C35H39F3N6O5 — CID 58147482

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

3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 58147482) has the molecular formula C35H39F3N6O5 and a molecular weight of 680.73 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 58147482
• Molecular Formula: C35H39F3N6O5
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.29
• IUPAC Name: 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCC(C)(C)C(=O)O
• InChI: InChI=1S/C35H39F3N6O5/c1-5-26-16-30(28-12-22(2)6-7-29(28)44(26)33(47)49-21-34(3,4)31(45)46)43(20-24-13-23(17-39)14-25(15-24)35(36,37)38)32-40-18-27(19-41-32)42-8-10-48-11-9-42/h6-7,12-15,18-19,26,30H,5,8-11,16,20-21H2,1-4H3,(H,45,46)/t26-,30+/m1/s1
• InChIKey: GTRIHIDBOIWURA-VIZCGCQYSA-N
• XLogP: 6.50
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 58147482) is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCC(C)(C)C(=O)O.

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

The InChIKey is GTRIHIDBOIWURA-VIZCGCQYSA-N. The full InChI is InChI=1S/C35H39F3N6O5/c1-5-26-16-30(28-12-22(2)6-7-29(28)44(26)33(47)49-21-34(3,4)31(45)46)43(20-24-13-23(17-39)14-25(15-24)35(36,37)38)32-40-18-27(19-41-32)42-8-10-48-11-9-42/h6-7,12-15,18-19,26,30H,5,8-11,16,20-21H2,1-4H3,(H,45,46)/t26-,30+/m1/s1.

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

3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 680.73 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58147482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).