3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid

C25H22Cl2F3N7O2 — CID 127024764

IUPAC3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cccnn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21Cl2N7.C2HF3O2/c24-17-7-8-18(25)16(14-17)15-31-10-12-32(13-11-31)23-22(29-21-6-3-9-26-30-21)27-19-4-1-2-5-20(19)28-23;3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,27,29,30);(H,6,7)
InChIKeyQWEQQZARXWMLJP-UHFFFAOYSA-N
MW580.40 g/mol
LogP5.43
Rot. Bonds5

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024764) has the molecular formula C25H22Cl2F3N7O2 and a molecular weight of 580.40 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127024764
Molecular FormulaC25H22Cl2F3N7O2
Molecular Weight580.40 g/mol
Exact Mass579.12
IUPAC Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cccnn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21Cl2N7.C2HF3O2/c24-17-7-8-18(25)16(14-17)15-31-10-12-32(13-11-31)23-22(29-21-6-3-9-26-30-21)27-19-4-1-2-5-20(19)28-23;3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,27,29,30);(H,6,7)
InChIKeyQWEQQZARXWMLJP-UHFFFAOYSA-N
XLogP5.43
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 127024764) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid is Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cccnn3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QWEQQZARXWMLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7.C2HF3O2/c24-17-7-8-18(25)16(14-17)15-31-10-12-32(13-11-31)23-22(29-21-6-3-9-26-30-21)27-19-4-1-2-5-20(19)28-23;3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,27,29,30);(H,6,7).
What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 580.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-pyridazin-3-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).