[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

C28H20F3N7O4S — CID 66791140

About [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 66791140) has the molecular formula C28H20F3N7O4S and a molecular weight of 607.57 g/mol. Its IUPAC name is [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
• PubChem CID: 66791140
• Molecular Formula: C28H20F3N7O4S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.12
• IUPAC Name: [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
• SMILES: CC[C@](OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccc3c(-c4csc(C)n4)cc(C#N)nc3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C28H20F3N7O4S/c1-3-27(28(29,30)31,42-26(39)18-5-7-20(8-6-18)38(40)41)25-14-37(36-35-25)13-17-4-9-21-22(24-15-43-16(2)33-24)11-19(12-32)34-23(21)10-17/h4-11,14-15H,3,13H2,1-2H3/t27-/m0/s1
• InChIKey: ABJGUFVNGKHUFN-MHZLTWQESA-N
• XLogP: 6.11
• TPSA: 149.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The IUPAC name of [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 66791140) is [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The canonical SMILES for [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is CC[C@](OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccc3c(-c4csc(C)n4)cc(C#N)nc3c2)nn1)C(F)(F)F.

What is the InChIKey of [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The InChIKey is ABJGUFVNGKHUFN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H20F3N7O4S/c1-3-27(28(29,30)31,42-26(39)18-5-7-20(8-6-18)38(40)41)25-14-37(36-35-25)13-17-4-9-21-22(24-15-43-16(2)33-24)11-19(12-32)34-23(21)10-17/h4-11,14-15H,3,13H2,1-2H3/t27-/m0/s1.

What are the key properties of [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 607.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 66791140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).