[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate

C25H18F3N7O2 — CID 67001788

IUPAC[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESCc1nc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C(N)OC(=O)C(F)(F)F)cc4)nc3n2)n[nH]1
InChIInChI=1S/C25H18F3N7O2/c1-13-30-23(35-34-13)18-12-11-17-22(32-18)33-20(19(31-17)14-5-3-2-4-6-14)15-7-9-16(10-8-15)21(29)37-24(36)25(26,27)28/h2-12,21H,29H2,1H3,(H,30,34,35)
InChIKeyDXXTTWIVUYEMLK-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.52
Rot. Bonds5

About [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate

[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67001788) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID67001788
Molecular FormulaC25H18F3N7O2
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESCc1nc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C(N)OC(=O)C(F)(F)F)cc4)nc3n2)n[nH]1
InChIInChI=1S/C25H18F3N7O2/c1-13-30-23(35-34-13)18-12-11-17-22(32-18)33-20(19(31-17)14-5-3-2-4-6-14)15-7-9-16(10-8-15)21(29)37-24(36)25(26,27)28/h2-12,21H,29H2,1H3,(H,30,34,35)
InChIKeyDXXTTWIVUYEMLK-UHFFFAOYSA-N
XLogP4.52
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate (CID 67001788) is [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate is Cc1nc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C(N)OC(=O)C(F)(F)F)cc4)nc3n2)n[nH]1.
What is the InChIKey of [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is DXXTTWIVUYEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c1-13-30-23(35-34-13)18-12-11-17-22(32-18)33-20(19(31-17)14-5-3-2-4-6-14)15-7-9-16(10-8-15)21(29)37-24(36)25(26,27)28/h2-12,21H,29H2,1H3,(H,30,34,35).
What are the key properties of [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 505.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[6-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylpyrido[2,3-b]pyrazin-3-yl]phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67001788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).