(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol

C27H34FN3O4 — CID 129420842

About (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol

(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol (PubChem CID 129420842) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
• PubChem CID: 129420842
• Molecular Formula: C27H34FN3O4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
• SMILES: CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1
• InChI: InChI=1S/C27H34FN3O4/c1-3-33-19-21(32)16-31(17-22-12-9-15-34-22)18-23-26(20-10-5-4-6-11-20)29-30(2)27(23)35-25-14-8-7-13-24(25)28/h4-8,10-11,13-14,21-22,32H,3,9,12,15-19H2,1-2H3/t21-,22-/m1/s1
• InChIKey: BMUXZGFXTRAJCT-FGZHOGPDSA-N
• XLogP: 4.40
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?

The IUPAC name of (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol (CID 129420842) is (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol.

What is the SMILES notation for (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?

The canonical SMILES for (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol is CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1.

What is the InChIKey of (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?

The InChIKey is BMUXZGFXTRAJCT-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-3-33-19-21(32)16-31(17-22-12-9-15-34-22)18-23-26(20-10-5-4-6-11-20)29-30(2)27(23)35-25-14-8-7-13-24(25)28/h4-8,10-11,13-14,21-22,32H,3,9,12,15-19H2,1-2H3/t21-,22-/m1/s1.

What are the key properties of (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?

(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol has a molecular weight of 483.58 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 129420842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).