5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine

C13H15BrFN3 — CID 178046813

IUPAC5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine
SMILESCC1=Nc2ncc(Br)cc2C1CC1(F)CCNC1
InChIInChI=1S/C13H15BrFN3/c1-8-11(5-13(15)2-3-16-7-13)10-4-9(14)6-17-12(10)18-8/h4,6,11,16H,2-3,5,7H2,1H3
InChIKeyGALNSJNPHOAORR-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.13
Rot. Bonds2

About 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine

5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine (PubChem CID 178046813) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine
PubChem CID178046813
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine
SMILESCC1=Nc2ncc(Br)cc2C1CC1(F)CCNC1
InChIInChI=1S/C13H15BrFN3/c1-8-11(5-13(15)2-3-16-7-13)10-4-9(14)6-17-12(10)18-8/h4,6,11,16H,2-3,5,7H2,1H3
InChIKeyGALNSJNPHOAORR-UHFFFAOYSA-N
XLogP3.13
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(3-fluoropyrrolidin-3-yl)methyl]pyridine
CID 104814153
5-bromo-2-[(3-fluoropiperidin-3-yl)methyl]pyridine
CID 104814136
3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
CID 112564422
(3S)-3-ethyl-3-fluoropyrrolidine
CID 129375311
4-bromo-5-[(3-fluoropyrrolidin-3-yl)methyl]-1,3-dimethylpyrazole
CID 112564236
5-bromo-3-chloro-N-(3-methylpyrrolidin-3-yl)pyridin-2-amine
CID 107425693
3-butyl-3-fluoropyrrolidine
CID 112564219
3-fluoro-3-(3-methylsulfonylpropyl)pyrrolidine
CID 112564275
2-(3-fluoropyrrolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 84727341
5-bromo-N-(3-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 107422979
5-[(4-fluoropiperidin-4-yl)methyl]-2-methylpyridine
CID 163385935
3-(2,2-dimethylpropyl)-3-fluoropyrrolidine
CID 83815669

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine (CID 178046813) is 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine is CC1=Nc2ncc(Br)cc2C1CC1(F)CCNC1.
What is the InChIKey of 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine?
The InChIKey is GALNSJNPHOAORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-8-11(5-13(15)2-3-16-7-13)10-4-9(14)6-17-12(10)18-8/h4,6,11,16H,2-3,5,7H2,1H3.
What are the key properties of 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine has a molecular weight of 312.19 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 178046813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).