1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea

C27H20Cl3FN6O — CID 90710951

About 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea

1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 90710951) has the molecular formula C27H20Cl3FN6O and a molecular weight of 569.86 g/mol. Its IUPAC name is 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea
• PubChem CID: 90710951
• Molecular Formula: C27H20Cl3FN6O
• Molecular Weight: 569.86 g/mol
• Exact Mass: 568.07
• IUPAC Name: 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea
• SMILES: [N-]=[N+]=NCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cc1CNC(=O)NCc1ccccc1F
• InChI: InChI=1S/C27H20Cl3FN6O/c28-19-7-5-16(6-8-19)26-22(21-10-9-20(29)12-23(21)30)11-18(25(36-26)15-35-37-32)14-34-27(38)33-13-17-3-1-2-4-24(17)31/h1-12H,13-15H2,(H2,33,34,38)
• InChIKey: QJSUIKCJHZSHIX-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.86
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?

The IUPAC name of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea (CID 90710951) is 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea is [N-]=[N+]=NCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cc1CNC(=O)NCc1ccccc1F.

What is the InChIKey of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?

The InChIKey is QJSUIKCJHZSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3FN6O/c28-19-7-5-16(6-8-19)26-22(21-10-9-20(29)12-23(21)30)11-18(25(36-26)15-35-37-32)14-34-27(38)33-13-17-3-1-2-4-24(17)31/h1-12H,13-15H2,(H2,33,34,38).

What are the key properties of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?

1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 569.86 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 90710951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).