4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C25H25F3N6O2 — CID 172712720

IUPAC4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6.C2HF3O2/c24-15-17-5-7-18(8-6-17)16-28-11-13-29(14-12-28)23-22(25-19-9-10-19)26-20-3-1-2-4-21(20)27-23;3-2(4,5)1(6)7/h1-8,19H,9-14,16H2,(H,25,26);(H,6,7)
InChIKeyFLMIAHVNWXBYTK-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.03
Rot. Bonds5

About 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172712720) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID172712720
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6.C2HF3O2/c24-15-17-5-7-18(8-6-17)16-28-11-13-29(14-12-28)23-22(25-19-9-10-19)26-20-3-1-2-4-21(20)27-23;3-2(4,5)1(6)7/h1-8,19H,9-14,16H2,(H,25,26);(H,6,7)
InChIKeyFLMIAHVNWXBYTK-UHFFFAOYSA-N
XLogP4.03
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-cyclopropyl-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 73050885
3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 172719877
N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 172841840
N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 172697798
N-cyclopropyl-3-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine
CID 90040007
2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 172701468
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024597
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024728
N-cyclopropyl-2-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024455
N-cyclopropyl-3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024283
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 127024389
3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 118309407

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 172712720) is 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FLMIAHVNWXBYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6.C2HF3O2/c24-15-17-5-7-18(8-6-17)16-28-11-13-29(14-12-28)23-22(25-19-9-10-19)26-20-3-1-2-4-21(20)27-23;3-2(4,5)1(6)7/h1-8,19H,9-14,16H2,(H,25,26);(H,6,7).
What are the key properties of 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 498.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172712720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).