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

C22H20ClFN4O — CID 58259430

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

3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259430) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259430
• Molecular Formula: C22H20ClFN4O
• Molecular Weight: 410.88 g/mol
• Exact Mass: 410.13
• IUPAC Name: 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ncc(CCc2ccc(Cc3c[nH]c4ncc(C)cc34)c(Cl)n2)cc1F
• InChI: InChI=1S/C22H20ClFN4O/c1-13-7-18-16(12-26-21(18)25-10-13)9-15-4-6-17(28-20(15)23)5-3-14-8-19(24)22(29-2)27-11-14/h4,6-8,10-12H,3,5,9H2,1-2H3,(H,25,26)
• InChIKey: PJCVSSAVGFMQQE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.88
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 58259430) is 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is COc1ncc(CCc2ccc(Cc3c[nH]c4ncc(C)cc34)c(Cl)n2)cc1F.

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

The InChIKey is PJCVSSAVGFMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c1-13-7-18-16(12-26-21(18)25-10-13)9-15-4-6-17(28-20(15)23)5-3-14-8-19(24)22(29-2)27-11-14/h4,6-8,10-12H,3,5,9H2,1-2H3,(H,25,26).

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

3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 410.88 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).