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

C21H18BrFN4 — CID 58259228

IUPAC3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)cn4)nc3F)c2c1
InChIInChI=1S/C21H18BrFN4/c1-13-8-19-15(11-26-21(19)25-10-13)9-14-2-4-18(27-20(14)23)7-6-17-5-3-16(22)12-24-17/h2-5,8,10-12H,6-7,9H2,1H3,(H,25,26)
InChIKeyGHVASMZXIMAMCG-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.94
Rot. Bonds5

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

3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259228) has the molecular formula C21H18BrFN4 and a molecular weight of 425.31 g/mol. Its IUPAC name is 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID58259228
Molecular FormulaC21H18BrFN4
Molecular Weight425.31 g/mol
Exact Mass424.07
IUPAC Name3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)cn4)nc3F)c2c1
InChIInChI=1S/C21H18BrFN4/c1-13-8-19-15(11-26-21(19)25-10-13)9-14-2-4-18(27-20(14)23)7-6-17-5-3-16(22)12-24-17/h2-5,8,10-12H,6-7,9H2,1H3,(H,25,26)
InChIKeyGHVASMZXIMAMCG-UHFFFAOYSA-N
XLogP4.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 58259228) is 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)cn4)nc3F)c2c1.
What is the InChIKey of 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GHVASMZXIMAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4/c1-13-8-19-15(11-26-21(19)25-10-13)9-14-2-4-18(27-20(14)23)7-6-17-5-3-16(22)12-24-17/h2-5,8,10-12H,6-7,9H2,1H3,(H,25,26).
What are the key properties of 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 425.31 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).