[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid

C33H29FN4O6 — CID 22448752

About [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid

[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid (PubChem CID 22448752) has the molecular formula C33H29FN4O6 and a molecular weight of 596.62 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
• PubChem CID: 22448752
• Molecular Formula: C33H29FN4O6
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.21
• IUPAC Name: [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(COC2CCCCO2)c(C#Cc2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C33H29FN4O6/c34-26-11-8-22(9-12-26)7-10-23-17-28(29(37-33(41)42)18-25(23)20-44-32-6-1-2-15-43-32)36-31(40)19-30(39)24-4-3-5-27(16-24)38-14-13-35-21-38/h3-5,8-9,11-14,16-18,21,32,37H,1-2,6,15,19-20H2,(H,36,40)(H,41,42)
• InChIKey: BTZVTVLMYWZKAV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?

The IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid (CID 22448752) is [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid.

What is the SMILES notation for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?

The canonical SMILES for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid is O=C(O)Nc1cc(COC2CCCCO2)c(C#Cc2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.

What is the InChIKey of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?

The InChIKey is BTZVTVLMYWZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O6/c34-26-11-8-22(9-12-26)7-10-23-17-28(29(37-33(41)42)18-25(23)20-44-32-6-1-2-15-43-32)36-31(40)19-30(39)24-4-3-5-27(16-24)38-14-13-35-21-38/h3-5,8-9,11-14,16-18,21,32,37H,1-2,6,15,19-20H2,(H,36,40)(H,41,42).

What are the key properties of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?

[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid has a molecular weight of 596.62 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid is sourced from PubChem (CID 22448752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).