3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide

C21H22ClFN8O — CID 146200473

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide (PubChem CID 146200473) has the molecular formula C21H22ClFN8O and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide
• PubChem CID: 146200473
• Molecular Formula: C21H22ClFN8O
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide
• SMILES: CC/N=C(\NC1CC(F)N1)C1(O)CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)cnc21
• InChI: InChI=1S/C21H22ClFN8O/c1-2-24-20(28-18-9-17(23)27-18)21(32)6-5-12-7-13(10-25-19(12)21)15-8-14(22)3-4-16(15)31-11-26-29-30-31/h3-4,7-8,10-11,17-18,27,32H,2,5-6,9H2,1H3,(H,24,28)
• InChIKey: XYTJEPPPLZDSIO-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 113.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide (CID 146200473) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide.

What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide?

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide is CC/N=C(\NC1CC(F)N1)C1(O)CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)cnc21.

What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide?

The InChIKey is XYTJEPPPLZDSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN8O/c1-2-24-20(28-18-9-17(23)27-18)21(32)6-5-12-7-13(10-25-19(12)21)15-8-14(22)3-4-16(15)31-11-26-29-30-31/h3-4,7-8,10-11,17-18,27,32H,2,5-6,9H2,1H3,(H,24,28).

What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide?

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide has a molecular weight of 456.91 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N'-ethyl-N-(4-fluoroazetidin-2-yl)-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboximidamide is sourced from PubChem (CID 146200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).