(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

C29H37F2N3O4 — CID 93222939

About (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (PubChem CID 93222939) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
• PubChem CID: 93222939
• Molecular Formula: C29H37F2N3O4
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
• SMILES: CCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1
• InChI: InChI=1S/C29H37F2N3O4/c1-3-4-14-36-20-24(35)17-33(18-25-11-8-15-37-25)19-26-21(2)32-34(23-9-6-5-7-10-23)29(26)38-28-13-12-22(30)16-27(28)31/h5-7,9-10,12-13,16,24-25,35H,3-4,8,11,14-15,17-20H2,1-2H3/t24-,25-/m0/s1
• InChIKey: SMDDWHJQJCJJKN-DQEYMECFSA-N
• XLogP: 5.41
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (CID 93222939) is (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is CCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1.

What is the InChIKey of (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?

The InChIKey is SMDDWHJQJCJJKN-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-3-4-14-36-20-24(35)17-33(18-25-11-8-15-37-25)19-26-21(2)32-34(23-9-6-5-7-10-23)29(26)38-28-13-12-22(30)16-27(28)31/h5-7,9-10,12-13,16,24-25,35H,3-4,8,11,14-15,17-20H2,1-2H3/t24-,25-/m0/s1.

What are the key properties of (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?

(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol has a molecular weight of 529.63 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 93222939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).