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

C23H22F6N6O3 — CID 87559688

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

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 87559688) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 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-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
• PubChem CID: 87559688
• Molecular Formula: C23H22F6N6O3
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.17
• IUPAC Name: 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(=O)O)cn4CC(F)(F)F)n3)c2)CC1
• InChI: InChI=1S/C23H22F6N6O3/c1-33-6-8-34(9-7-33)15-2-3-19(38-23(27,28)29)17(11-15)32-21-30-5-4-16(31-21)18-10-14(20(36)37)12-35(18)13-22(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H,36,37)(H,30,31,32)
• InChIKey: USOWSLXHHWZCAL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 95.75 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	544.46
LogP ≤ 5	4.60
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-carboxylic acid?

The IUPAC name of 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (CID 87559688) is 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid.

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-carboxylic acid?

The canonical SMILES for 5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(=O)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-carboxylic acid?

The InChIKey is USOWSLXHHWZCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c1-33-6-8-34(9-7-33)15-2-3-19(38-23(27,28)29)17(11-15)32-21-30-5-4-16(31-21)18-10-14(20(36)37)12-35(18)13-22(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H,36,37)(H,30,31,32).

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-carboxylic acid?

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 544.46 g/mol, XLogP of 4.60, 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-carboxylic acid is sourced from PubChem (CID 87559688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).