tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate

C20H21F2IN4O3 — CID 164538783

About tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 164538783) has the molecular formula C20H21F2IN4O3 and a molecular weight of 530.31 g/mol. Its IUPAC name is tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
• PubChem CID: 164538783
• Molecular Formula: C20H21F2IN4O3
• Molecular Weight: 530.31 g/mol
• Exact Mass: 530.06
• IUPAC Name: tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)c2c(F)cncc2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C20H21F2IN4O3/c1-20(2,3)30-19(29)27-9-12(10-27)25-18(28)17-14(22)7-24-8-16(17)26-15-5-4-11(23)6-13(15)21/h4-8,12,26H,9-10H2,1-3H3,(H,25,28)
• InChIKey: UFBPASJYHIJEOE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.31
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate (CID 164538783) is tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2c(F)cncc2Nc2ccc(I)cc2F)C1.

What is the InChIKey of tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?

The InChIKey is UFBPASJYHIJEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2IN4O3/c1-20(2,3)30-19(29)27-9-12(10-27)25-18(28)17-14(22)7-24-8-16(17)26-15-5-4-11(23)6-13(15)21/h4-8,12,26H,9-10H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 530.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 164538783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).