3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C22H20ClFN4O2 — CID 58259117

About 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259117) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259117
• Molecular Formula: C22H20ClFN4O2
• Molecular Weight: 426.88 g/mol
• Exact Mass: 426.13
• IUPAC Name: 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cnc2[nH]cc(Cc3ccc(CCc4cc(F)cnc4OC)nc3Cl)c2c1
• InChI: InChI=1S/C22H20ClFN4O2/c1-29-18-9-19-15(10-25-21(19)26-12-18)7-13-3-5-17(28-20(13)23)6-4-14-8-16(24)11-27-22(14)30-2/h3,5,8-12H,4,6-7H2,1-2H3,(H,25,26)
• InChIKey: XATABEDLPDVZIX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.88
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 58259117) is 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3ccc(CCc4cc(F)cnc4OC)nc3Cl)c2c1.

What is the InChIKey of 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is XATABEDLPDVZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-29-18-9-19-15(10-25-21(19)26-12-18)7-13-3-5-17(28-20(13)23)6-4-14-8-16(24)11-27-22(14)30-2/h3,5,8-12H,4,6-7H2,1-2H3,(H,25,26).

What are the key properties of 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 426.88 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).