2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine

C13H13BrFN3 — CID 160977487

IUPAC2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine
SMILESF[C@H]1CN[C@H](C2=NC(c3cccc(Br)n3)=CC2)C1
InChIInChI=1S/C13H13BrFN3/c14-13-3-1-2-9(18-13)10-4-5-11(17-10)12-6-8(15)7-16-12/h1-4,8,12,16H,5-7H2/t8-,12+/m1/s1
InChIKeyPPJIRVVPSYVFAQ-PELKAZGASA-N
MW310.17 g/mol
LogP2.73
Rot. Bonds2

About 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine

2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine (PubChem CID 160977487) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine
PubChem CID160977487
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine
SMILESF[C@H]1CN[C@H](C2=NC(c3cccc(Br)n3)=CC2)C1
InChIInChI=1S/C13H13BrFN3/c14-13-3-1-2-9(18-13)10-4-5-11(17-10)12-6-8(15)7-16-12/h1-4,8,12,16H,5-7H2/t8-,12+/m1/s1
InChIKeyPPJIRVVPSYVFAQ-PELKAZGASA-N
XLogP2.73
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.73
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

2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]pyridine;hydrochloride
CID 126623215
2-(3-bromophenyl)-4-fluoropyrrolidine
CID 84728358
5-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 129493088
5-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 129493089
2-(4-bromophenyl)-4-fluoropyrrolidine
CID 84728357
3-(5-bromofuran-2-yl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
CID 120842152
4-fluoro-2-(2-fluorophenyl)pyrrolidine
CID 83854073
4-fluoro-2-(2-fluorophenyl)pyrrolidine;hydrochloride
CID 115031722
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid
CID 175848194
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106752
5-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 129493220
3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
CID 120893888

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine?
The IUPAC name of 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine (CID 160977487) is 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine?
The canonical SMILES for 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine is F[C@H]1CN[C@H](C2=NC(c3cccc(Br)n3)=CC2)C1.
What is the InChIKey of 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine?
The InChIKey is PPJIRVVPSYVFAQ-PELKAZGASA-N. The full InChI is InChI=1S/C13H13BrFN3/c14-13-3-1-2-9(18-13)10-4-5-11(17-10)12-6-8(15)7-16-12/h1-4,8,12,16H,5-7H2/t8-,12+/m1/s1.
What are the key properties of 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine?
2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine has a molecular weight of 310.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-5-yl]pyridine is sourced from PubChem (CID 160977487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).