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

C25H25F5N6O2 — CID 123170070

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

N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 123170070) has the molecular formula C25H25F5N6O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 123170070
• Molecular Formula: C25H25F5N6O2
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide
• SMILES: CN1CCN(CCNc2cc(C(=O)Nc3cnc(-c4cc(F)cc(F)c4)cn3)ccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C25H25F5N6O2/c1-35-6-8-36(9-7-35)5-4-31-20-12-16(2-3-22(20)38-25(28,29)30)24(37)34-23-15-32-21(14-33-23)17-10-18(26)13-19(27)11-17/h2-3,10-15,31H,4-9H2,1H3,(H,33,34,37)
• InChIKey: KLUZLHZHTDWBFH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.23
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)ethylamino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide (CID 123170070) is N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide is CN1CCN(CCNc2cc(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)ethylamino]-4-(trifluoromethoxy)benzamide?

The InChIKey is KLUZLHZHTDWBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6O2/c1-35-6-8-36(9-7-35)5-4-31-20-12-16(2-3-22(20)38-25(28,29)30)24(37)34-23-15-32-21(14-33-23)17-10-18(26)13-19(27)11-17/h2-3,10-15,31H,4-9H2,1H3,(H,33,34,37).

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

N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 536.51 g/mol, XLogP of 4.23, 8 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)ethylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123170070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).