N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

C25H23F5N6O3 — CID 118390259

About N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 118390259) has the molecular formula C25H23F5N6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 118390259
• Molecular Formula: C25H23F5N6O3
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: CN1CCN(CC(=O)Nc2cc(C(=O)Nc3cnc(-c4cc(F)cc(F)c4)cn3)ccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C25H23F5N6O3/c1-35-4-6-36(7-5-35)14-23(37)33-19-10-15(2-3-21(19)39-25(28,29)30)24(38)34-22-13-31-20(12-32-22)16-8-17(26)11-18(27)9-16/h2-3,8-13H,4-7,14H2,1H3,(H,33,37)(H,32,34,38)
• InChIKey: KJLGKXKOFZNKBS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 118390259) is N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3cnc(-c4cc(F)cc(F)c4)cn3)ccc2OC(F)(F)F)CC1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is KJLGKXKOFZNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N6O3/c1-35-4-6-36(7-5-35)14-23(37)33-19-10-15(2-3-21(19)39-25(28,29)30)24(38)34-22-13-31-20(12-32-22)16-8-17(26)11-18(27)9-16/h2-3,8-13H,4-7,14H2,1H3,(H,33,37)(H,32,34,38).

What are the key properties of N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 550.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118390259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).