1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C25H26F5N7O — CID 170793812

About 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 170793812) has the molecular formula C25H26F5N7O and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• PubChem CID: 170793812
• Molecular Formula: C25H26F5N7O
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.21
• IUPAC Name: 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(N3CCN(C(c4ccc(F)cc4F)C(F)(F)F)CC3)c(-c3cnn(C)c3)nc2C1
• InChI: InChI=1S/C25H26F5N7O/c1-15(38)37-6-5-20-21(14-37)32-22(16-12-31-34(2)13-16)24(33-20)36-9-7-35(8-10-36)23(25(28,29)30)18-4-3-17(26)11-19(18)27/h3-4,11-13,23H,5-10,14H2,1-2H3
• InChIKey: AAGLMKBOEOGQLZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The IUPAC name of 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 170793812) is 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The canonical SMILES for 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCN(C(c4ccc(F)cc4F)C(F)(F)F)CC3)c(-c3cnn(C)c3)nc2C1.

What is the InChIKey of 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The InChIKey is AAGLMKBOEOGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N7O/c1-15(38)37-6-5-20-21(14-37)32-22(16-12-31-34(2)13-16)24(33-20)36-9-7-35(8-10-36)23(25(28,29)30)18-4-3-17(26)11-19(18)27/h3-4,11-13,23H,5-10,14H2,1-2H3.

What are the key properties of 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 535.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 170793812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).