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

C25H26F3N5O5S — CID 127024202

IUPAC[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-32(30,31)18-10-6-16(7-11-18)23(29)28-14-12-27(13-15-28)22-21(24-17-8-9-17)25-19-4-2-3-5-20(19)26-22;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,24,25);(H,6,7)
InChIKeyBNAOFHUQQRNIPS-UHFFFAOYSA-N
MW565.57 g/mol
LogP3.20
Rot. Bonds5

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

[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024202) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127024202
Molecular FormulaC25H26F3N5O5S
Molecular Weight565.57 g/mol
Exact Mass565.16
IUPAC Name[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-32(30,31)18-10-6-16(7-11-18)23(29)28-14-12-27(13-15-28)22-21(24-17-8-9-17)25-19-4-2-3-5-20(19)26-22;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,24,25);(H,6,7)
InChIKeyBNAOFHUQQRNIPS-UHFFFAOYSA-N
XLogP3.20
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 127024202) is [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BNAOFHUQQRNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.C2HF3O2/c1-32(30,31)18-10-6-16(7-11-18)23(29)28-14-12-27(13-15-28)22-21(24-17-8-9-17)25-19-4-2-3-5-20(19)26-22;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,24,25);(H,6,7).
What are the key properties of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 565.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).