3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine

C26H27FN4O — CID 153130790

About 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine

3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 153130790) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 153130790
• Molecular Formula: C26H27FN4O
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.22
• IUPAC Name: 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1cnc2[nH]cc(Cc3ccc(CCc4cccnc4C4CCOCC4)nc3F)c2c1
• InChI: InChI=1S/C26H27FN4O/c1-17-13-23-21(16-30-26(23)29-15-17)14-20-5-7-22(31-25(20)27)6-4-18-3-2-10-28-24(18)19-8-11-32-12-9-19/h2-3,5,7,10,13,15-16,19H,4,6,8-9,11-12,14H2,1H3,(H,29,30)
• InChIKey: VWRRGKOWEIZHIK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.07
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-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 153130790) is 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1cnc2[nH]cc(Cc3ccc(CCc4cccnc4C4CCOCC4)nc3F)c2c1.

What is the InChIKey of 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is VWRRGKOWEIZHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-17-13-23-21(16-30-26(23)29-15-17)14-20-5-7-22(31-25(20)27)6-4-18-3-2-10-28-24(18)19-8-11-32-12-9-19/h2-3,5,7,10,13,15-16,19H,4,6,8-9,11-12,14H2,1H3,(H,29,30).

What are the key properties of 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?

3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 430.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 153130790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).