(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

C27H35F2N3O3 — CID 93231003

About (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 93231003) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• PubChem CID: 93231003
• Molecular Formula: C27H35F2N3O3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.26
• IUPAC Name: (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• SMILES: CCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C
• InChI: InChI=1S/C27H35F2N3O3/c1-5-6-14-34-18-24(33)16-31(19(2)3)17-26-20(4)30-32(23-12-10-21(28)11-13-23)27(26)35-25-9-7-8-22(29)15-25/h7-13,15,19,24,33H,5-6,14,16-18H2,1-4H3/t24-/m0/s1
• InChIKey: DQSMENXEBDOPPS-DEOSSOPVSA-N
• XLogP: 5.64
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The IUPAC name of (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (CID 93231003) is (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

What is the SMILES notation for (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The canonical SMILES for (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is CCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C.

What is the InChIKey of (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The InChIKey is DQSMENXEBDOPPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-5-6-14-34-18-24(33)16-31(19(2)3)17-26-20(4)30-32(23-12-10-21(28)11-13-23)27(26)35-25-9-7-8-22(29)15-25/h7-13,15,19,24,33H,5-6,14,16-18H2,1-4H3/t24-/m0/s1.

What are the key properties of (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 487.59 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 93231003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).