N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide

C33H25F3N8O2 — CID 143906565

About N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide

N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide (PubChem CID 143906565) has the molecular formula C33H25F3N8O2 and a molecular weight of 622.61 g/mol. Its IUPAC name is N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide
• PubChem CID: 143906565
• Molecular Formula: C33H25F3N8O2
• Molecular Weight: 622.61 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide
• SMILES: C=C/C(=C\C=C(/C)c1nc2ccn3c(-c4ncccn4)nnc3c2cc1-c1ccccc1)C1(NC(=O)C(F)(F)F)CC(O)(C#N)C1
• InChI: InChI=1S/C33H25F3N8O2/c1-3-22(32(17-31(46,18-32)19-37)41-30(45)33(34,35)36)11-10-20(2)26-23(21-8-5-4-6-9-21)16-24-25(40-26)12-15-44-28(24)42-43-29(44)27-38-13-7-14-39-27/h3-16,46H,1,17-18H2,2H3,(H,41,45)/b20-10+,22-11+
• InChIKey: LLYXCMNFMIUMEM-PSMOSDAISA-N
• XLogP: 5.38
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide (CID 143906565) is N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide is C=C/C(=C\C=C(/C)c1nc2ccn3c(-c4ncccn4)nnc3c2cc1-c1ccccc1)C1(NC(=O)C(F)(F)F)CC(O)(C#N)C1.

What is the InChIKey of N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide?

The InChIKey is LLYXCMNFMIUMEM-PSMOSDAISA-N. The full InChI is InChI=1S/C33H25F3N8O2/c1-3-22(32(17-31(46,18-32)19-37)41-30(45)33(34,35)36)11-10-20(2)26-23(21-8-5-4-6-9-21)16-24-25(40-26)12-15-44-28(24)42-43-29(44)27-38-13-7-14-39-27/h3-16,46H,1,17-18H2,2H3,(H,41,45)/b20-10+,22-11+.

What are the key properties of N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide?

N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 622.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-3-hydroxy-1-[(3E,5E)-6-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)hepta-1,3,5-trien-3-yl]cyclobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 143906565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).