5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine

C13H10BrFN4 — CID 58259494

IUPAC5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine
SMILESNc1ccc(Cc2c[nH]c3ncc(Br)cc23)c(F)n1
InChIInChI=1S/C13H10BrFN4/c14-9-4-10-8(5-17-13(10)18-6-9)3-7-1-2-11(16)19-12(7)15/h1-2,4-6H,3H2,(H2,16,19)(H,17,18)
InChIKeyPBUPMRWNSYVMRS-UHFFFAOYSA-N
MW321.15 g/mol
LogP3.03
Rot. Bonds2

About 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine

5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine (PubChem CID 58259494) has the molecular formula C13H10BrFN4 and a molecular weight of 321.15 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine
PubChem CID58259494
Molecular FormulaC13H10BrFN4
Molecular Weight321.15 g/mol
Exact Mass320.01
IUPAC Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine
SMILESNc1ccc(Cc2c[nH]c3ncc(Br)cc23)c(F)n1
InChIInChI=1S/C13H10BrFN4/c14-9-4-10-8(5-17-13(10)18-6-9)3-7-1-2-11(16)19-12(7)15/h1-2,4-6H,3H2,(H2,16,19)(H,17,18)
InChIKeyPBUPMRWNSYVMRS-UHFFFAOYSA-N
XLogP3.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine?
The IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine (CID 58259494) is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine?
The canonical SMILES for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine is Nc1ccc(Cc2c[nH]c3ncc(Br)cc23)c(F)n1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine?
The InChIKey is PBUPMRWNSYVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4/c14-9-4-10-8(5-17-13(10)18-6-9)3-7-1-2-11(16)19-12(7)15/h1-2,4-6H,3H2,(H2,16,19)(H,17,18).
What are the key properties of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine?
5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine has a molecular weight of 321.15 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 58259494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).