[3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

C25H22F6N6O5 — CID 156514083

About [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

[3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156514083) has the molecular formula C25H22F6N6O5 and a molecular weight of 600.48 g/mol. Its IUPAC name is [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156514083
• Molecular Formula: C25H22F6N6O5
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.16
• IUPAC Name: [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C(=O)c3ccco3)CC2)n1
• InChI: InChI=1S/C25H22F6N6O5/c1-13-4-5-14(23(21(33)39,25(29,30)31)42-22(40)24(26,27)28)11-15(13)16-12-34-18(32)19(35-16)36-6-8-37(9-7-36)20(38)17-3-2-10-41-17/h2-5,10-12H,6-9H2,1H3,(H2,32,34)(H2,33,39)
• InChIKey: NZDRCCZWXXHGCU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 157.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 156514083) is [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C(=O)c3ccco3)CC2)n1.

What is the InChIKey of [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NZDRCCZWXXHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O5/c1-13-4-5-14(23(21(33)39,25(29,30)31)42-22(40)24(26,27)28)11-15(13)16-12-34-18(32)19(35-16)36-6-8-37(9-7-36)20(38)17-3-2-10-41-17/h2-5,10-12H,6-9H2,1H3,(H2,32,34)(H2,33,39).

What are the key properties of [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 600.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156514083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).