6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C22H30ClFN4O3 — CID 138703556

About 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 138703556) has the molecular formula C22H30ClFN4O3 and a molecular weight of 452.96 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703556
• Molecular Formula: C22H30ClFN4O3
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.20
• IUPAC Name: 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N3CCC3=O)(CC1)CC2
• InChI: InChI=1S/C22H30ClFN4O3/c1-20(2,31)16(24)13-26-19(30)14-12-25-17(23)11-15(14)27-21-4-7-22(8-5-21,9-6-21)28-10-3-18(28)29/h11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,30)
• InChIKey: HENAHEJTXLQYIY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 138703556) is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N3CCC3=O)(CC1)CC2.

What is the InChIKey of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is HENAHEJTXLQYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O3/c1-20(2,31)16(24)13-26-19(30)14-12-25-17(23)11-15(14)27-21-4-7-22(8-5-21,9-6-21)28-10-3-18(28)29/h11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,30).

What are the key properties of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).