6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid

C25H22F3N7O2 — CID 45099948

IUPAC6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nnc(-c3ccccn3)nc2N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H21N7.C2HF3O2/c1-2-6-18(7-3-1)21-23(26-22(28-27-21)20-8-4-5-11-25-20)30-16-14-29(15-17-30)19-9-12-24-13-10-19;3-2(4,5)1(6)7/h1-13H,14-17H2;(H,6,7)
InChIKeyPOGSWBBQUXTSHS-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.96
Rot. Bonds4

About 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid

6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid (PubChem CID 45099948) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid
PubChem CID45099948
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nnc(-c3ccccn3)nc2N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H21N7.C2HF3O2/c1-2-6-18(7-3-1)21-23(26-22(28-27-21)20-8-4-5-11-25-20)30-16-14-29(15-17-30)19-9-12-24-13-10-19;3-2(4,5)1(6)7/h1-13H,14-17H2;(H,6,7)
InChIKeyPOGSWBBQUXTSHS-UHFFFAOYSA-N
XLogP3.96
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid (CID 45099948) is 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2nnc(-c3ccccn3)nc2N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The InChIKey is POGSWBBQUXTSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7.C2HF3O2/c1-2-6-18(7-3-1)21-23(26-22(28-27-21)20-8-4-5-11-25-20)30-16-14-29(15-17-30)19-9-12-24-13-10-19;3-2(4,5)1(6)7/h1-13H,14-17H2;(H,6,7).
What are the key properties of 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid?
6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid has a molecular weight of 509.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-pyridin-2-yl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45099948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).