(4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate

C24H19F2N5O3 — CID 123972789

About (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate

(4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate (PubChem CID 123972789) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate
• PubChem CID: 123972789
• Molecular Formula: C24H19F2N5O3
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.15
• IUPAC Name: (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate
• SMILES: [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)Oc2ccc(F)cc2)cc1F
• InChI: InChI=1S/C24H19F2N5O3/c1-31-13-21(29-14-31)15-10-23(20(8-9-27)28-12-15)34-22-7-4-17(11-19(22)26)30-24(32)33-18-5-2-16(25)3-6-18/h2-7,9-14,27H,8H2,1H3,(H,30,32)/b27-9+
• InChIKey: IDMDGWUBXHBRID-OXUBWTJQSA-N
• XLogP: 5.36
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate?

The IUPAC name of (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate (CID 123972789) is (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate.

What is the SMILES notation for (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate?

The canonical SMILES for (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate is [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)Oc2ccc(F)cc2)cc1F.

What is the InChIKey of (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate?

The InChIKey is IDMDGWUBXHBRID-OXUBWTJQSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c1-31-13-21(29-14-31)15-10-23(20(8-9-27)28-12-15)34-22-7-4-17(11-19(22)26)30-24(32)33-18-5-2-16(25)3-6-18/h2-7,9-14,27H,8H2,1H3,(H,30,32)/b27-9+.

What are the key properties of (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate?

(4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate has a molecular weight of 463.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate is sourced from PubChem (CID 123972789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).