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

C29H22F3N8O2+ — CID 162327880

IUPAC[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4nc(-c5c[nH+]ccn5)n[nH]4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H20N8.C2HF3O2/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;3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,33,34,35);(H,6,7)/p+1
InChIKeyLNKDZKXLFRMVMC-UHFFFAOYSA-O
MW571.54 g/mol
LogP2.67
Rot. Bonds5

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;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;2,2,2-trifluoroacetate (PubChem CID 162327880) has the molecular formula C29H22F3N8O2+ and a molecular weight of 571.54 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;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;2,2,2-trifluoroacetate
PubChem CID162327880
Molecular FormulaC29H22F3N8O2+
Molecular Weight571.54 g/mol
Exact Mass571.18
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;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4nc(-c5c[nH+]ccn5)n[nH]4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H20N8.C2HF3O2/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;3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,33,34,35);(H,6,7)/p+1
InChIKeyLNKDZKXLFRMVMC-UHFFFAOYSA-O
XLogP2.67
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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;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;2,2,2-trifluoroacetate (CID 162327880) 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;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;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;2,2,2-trifluoroacetate is 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;2,2,2-trifluoroacetate?
The InChIKey is LNKDZKXLFRMVMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N8.C2HF3O2/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;3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,33,34,35);(H,6,7)/p+1.
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;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;2,2,2-trifluoroacetate has a molecular weight of 571.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetate is sourced from PubChem (CID 162327880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).