N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

C26H29F3N8O2 — CID 58561596

About N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (PubChem CID 58561596) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• PubChem CID: 58561596
• Molecular Formula: C26H29F3N8O2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCN(C)CC2)nc1
• InChI: InChI=1S/C26H29F3N8O2/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-37(18)17-19-3-8-23(31-16-19)30-9-10-36-13-11-35(2)12-14-36/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31)
• InChIKey: VHWHFFHAUSXRIH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (CID 58561596) is N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCN(C)CC2)nc1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The InChIKey is VHWHFFHAUSXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-37(18)17-19-3-8-23(31-16-19)30-9-10-36-13-11-35(2)12-14-36/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31).

What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine has a molecular weight of 542.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 58561596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).