[1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol

C25H28F3N7O2 — CID 166894770

About [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol

[1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol (PubChem CID 166894770) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol.

Molecular Properties

• Compound Name: [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol
• PubChem CID: 166894770
• Molecular Formula: C25H28F3N7O2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.23
• IUPAC Name: [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol
• SMILES: CCOC(O)c1c(C)nn(-c2cc(Nc3nn(CC(F)F)c(-c4ccc(F)cc4)c3CC)ncn2)c1C
• InChI: InChI=1S/C25H28F3N7O2/c1-5-18-23(16-7-9-17(26)10-8-16)34(12-19(27)28)33-24(18)31-20-11-21(30-13-29-20)35-15(4)22(14(3)32-35)25(36)37-6-2/h7-11,13,19,25,36H,5-6,12H2,1-4H3,(H,29,30,31,33)
• InChIKey: ABDVSBTUDAWISA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol?

The IUPAC name of [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol (CID 166894770) is [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol.

What is the SMILES notation for [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol?

The canonical SMILES for [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol is CCOC(O)c1c(C)nn(-c2cc(Nc3nn(CC(F)F)c(-c4ccc(F)cc4)c3CC)ncn2)c1C.

What is the InChIKey of [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol?

The InChIKey is ABDVSBTUDAWISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-5-18-23(16-7-9-17(26)10-8-16)34(12-19(27)28)33-24(18)31-20-11-21(30-13-29-20)35-15(4)22(14(3)32-35)25(36)37-6-2/h7-11,13,19,25,36H,5-6,12H2,1-4H3,(H,29,30,31,33).

What are the key properties of [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol?

[1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol has a molecular weight of 515.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol is sourced from PubChem (CID 166894770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).