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

C24H22F4N6O4S — CID 172701468

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

2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172701468) has the molecular formula C24H22F4N6O4S and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 172701468
• Molecular Formula: C24H22F4N6O4S
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21FN6O2S.C2HF3O2/c23-16-2-6-18(7-3-16)32(30,31)29-11-9-28(10-12-29)22-21(25-17-4-5-17)26-19-8-1-15(14-24)13-20(19)27-22;3-2(4,5)1(6)7/h1-3,6-8,13,17H,4-5,9-12H2,(H,25,26);(H,6,7)
• InChIKey: DAFCVGBCTPWOQO-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 139.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 172701468) is 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is DAFCVGBCTPWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S.C2HF3O2/c23-16-2-6-18(7-3-16)32(30,31)29-11-9-28(10-12-29)22-21(25-17-4-5-17)26-19-8-1-15(14-24)13-20(19)27-22;3-2(4,5)1(6)7/h1-3,6-8,13,17H,4-5,9-12H2,(H,25,26);(H,6,7).

What are the key properties of 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172701468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).