N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide

C23H27F3N6O5 — CID 144886710

About N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide

N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide (PubChem CID 144886710) has the molecular formula C23H27F3N6O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide
• PubChem CID: 144886710
• Molecular Formula: C23H27F3N6O5
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide
• SMILES: O=CNCCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1
• InChI: InChI=1S/C23H27F3N6O5/c24-23(25,26)37-20-3-1-19(2-4-20)31-22-13-21(28-16-29-22)18-14-30-32(15-18)6-8-35-10-12-36-11-9-34-7-5-27-17-33/h1-4,13-17H,5-12H2,(H,27,33)(H,28,29,31)
• InChIKey: XZBSIQALHSMONI-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide (CID 144886710) is N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide is O=CNCCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide?

The InChIKey is XZBSIQALHSMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O5/c24-23(25,26)37-20-3-1-19(2-4-20)31-22-13-21(28-16-29-22)18-14-30-32(15-18)6-8-35-10-12-36-11-9-34-7-5-27-17-33/h1-4,13-17H,5-12H2,(H,27,33)(H,28,29,31).

What are the key properties of N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide?

N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide has a molecular weight of 524.50 g/mol, XLogP of 2.78, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]formamide is sourced from PubChem (CID 144886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).