[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

C31H22F6N8O4 — CID 87232423

About [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87232423) has the molecular formula C31H22F6N8O4 and a molecular weight of 684.56 g/mol. Its IUPAC name is [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87232423
• Molecular Formula: C31H22F6N8O4
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.17
• IUPAC Name: [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4nc(-c5c[nH+]ccn5)n[nH]4)c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H20N8.2C2HF3O2/c28-15-17-6-8-19(9-7-17)24-20(18-4-2-1-3-5-18)14-21-22(32-24)10-11-31-25(21)27-33-26(34-35-27)23-16-29-12-13-30-23;2*3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,33,34,35);2*(H,6,7)
• InChIKey: FFSRKOMSZADDAM-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 202.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (CID 87232423) is [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4nc(-c5c[nH+]ccn5)n[nH]4)c3cc2-c2ccccc2)cc1.

What is the InChIKey of [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is FFSRKOMSZADDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8.2C2HF3O2/c28-15-17-6-8-19(9-7-17)24-20(18-4-2-1-3-5-18)14-21-22(32-24)10-11-31-25(21)27-33-26(34-35-27)23-16-29-12-13-30-23;2*3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,33,34,35);2*(H,6,7).

What are the key properties of [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 684.56 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87232423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).