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

C21H18F2N4 — CID 58259077

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

3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259077) has the molecular formula C21H18F2N4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259077
• Molecular Formula: C21H18F2N4
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15
• IUPAC Name: 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1cnc2[nH]cc(Cc3ccc(CCc4ccncc4F)nc3F)c2c1
• InChI: InChI=1S/C21H18F2N4/c1-13-8-18-16(11-26-21(18)25-10-13)9-15-3-5-17(27-20(15)23)4-2-14-6-7-24-12-19(14)22/h3,5-8,10-12H,2,4,9H2,1H3,(H,25,26)
• InChIKey: KFJCVRGZHMRWTC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 58259077) is 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1cnc2[nH]cc(Cc3ccc(CCc4ccncc4F)nc3F)c2c1.

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

The InChIKey is KFJCVRGZHMRWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4/c1-13-8-18-16(11-26-21(18)25-10-13)9-15-3-5-17(27-20(15)23)4-2-14-6-7-24-12-19(14)22/h3,5-8,10-12H,2,4,9H2,1H3,(H,25,26).

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

3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 364.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).