3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C22H20BrF3N6O4S2 — CID 127024597

IUPAC3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19BrN6O2S2.C2HF3O2/c21-17-5-6-18(30-17)31(28,29)27-9-7-26(8-10-27)20-19(23-14-2-3-14)24-15-4-1-13(12-22)11-16(15)25-20;3-2(4,5)1(6)7/h1,4-6,11,14H,2-3,7-10H2,(H,23,24);(H,6,7)
InChIKeyFKORAUKUFQWSQP-UHFFFAOYSA-N
MW633.47 g/mol
LogP4.04
Rot. Bonds5

About 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024597) has the molecular formula C22H20BrF3N6O4S2 and a molecular weight of 633.47 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024597
Molecular FormulaC22H20BrF3N6O4S2
Molecular Weight633.47 g/mol
Exact Mass632.01
IUPAC Name3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19BrN6O2S2.C2HF3O2/c21-17-5-6-18(30-17)31(28,29)27-9-7-26(8-10-27)20-19(23-14-2-3-14)24-15-4-1-13(12-22)11-16(15)25-20;3-2(4,5)1(6)7/h1,4-6,11,14H,2-3,7-10H2,(H,23,24);(H,6,7)
InChIKeyFKORAUKUFQWSQP-UHFFFAOYSA-N
XLogP4.04
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024597) is 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FKORAUKUFQWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2S2.C2HF3O2/c21-17-5-6-18(30-17)31(28,29)27-9-7-26(8-10-27)20-19(23-14-2-3-14)24-15-4-1-13(12-22)11-16(15)25-20;3-2(4,5)1(6)7/h1,4-6,11,14H,2-3,7-10H2,(H,23,24);(H,6,7).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 633.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).