tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate

C27H24F3N7O2 — CID 58032606

About tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate

tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate (PubChem CID 58032606) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate
• PubChem CID: 58032606
• Molecular Formula: C27H24F3N7O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC(=O)OC(C)(C)C)nn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C27H24F3N7O2/c1-16-22(32-5)23(18-11-9-17(14-31)10-12-18)37-25(34-24(35-37)33-15-21(38)39-26(2,3)4)36(16)20-8-6-7-19(13-20)27(28,29)30/h6-13,23H,15H2,1-4H3,(H,33,35)/t23-/m1/s1
• InChIKey: VURWUBLMDHALHY-HSZRJFAPSA-N
• XLogP: 5.81
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate (CID 58032606) is tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC(=O)OC(C)(C)C)nn2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate?

The InChIKey is VURWUBLMDHALHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-16-22(32-5)23(18-11-9-17(14-31)10-12-18)37-25(34-24(35-37)33-15-21(38)39-26(2,3)4)36(16)20-8-6-7-19(13-20)27(28,29)30/h6-13,23H,15H2,1-4H3,(H,33,35)/t23-/m1/s1.

What are the key properties of tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate?

tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate has a molecular weight of 535.53 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 58032606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).