5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C23H23F6N7O2 — CID 57403865

About 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 57403865) has the molecular formula C23H23F6N7O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
• PubChem CID: 57403865
• Molecular Formula: C23H23F6N7O2
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
• InChI: InChI=1S/C23H23F6N7O2/c1-34-6-8-35(9-7-34)15-2-3-19(38-23(27,28)29)17(11-15)33-21-31-5-4-16(32-21)18-10-14(20(30)37)12-36(18)13-22(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H2,30,37)(H,31,32,33)
• InChIKey: KZKAHLUAYFSINX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 57403865) is 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1.

What is the InChIKey of 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?

The InChIKey is KZKAHLUAYFSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N7O2/c1-34-6-8-35(9-7-34)15-2-3-19(38-23(27,28)29)17(11-15)33-21-31-5-4-16(32-21)18-10-14(20(30)37)12-36(18)13-22(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H2,30,37)(H,31,32,33).

What are the key properties of 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 57403865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).