2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine

C21H15BrF2N2 — CID 58804313

IUPAC2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)nc3)cc2)CC1
InChIInChI=1S/C21H15BrF2N2/c22-20-11-8-15(12-25-20)13-4-6-14(7-5-13)18-9-10-19(26-18)21-16(23)2-1-3-17(21)24/h1-8,11-12,18H,9-10H2
InChIKeyRAPKJGAUPJQDDV-UHFFFAOYSA-N
MW413.27 g/mol
LogP6.11
Rot. Bonds3

About 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine

2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (PubChem CID 58804313) has the molecular formula C21H15BrF2N2 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
PubChem CID58804313
Molecular FormulaC21H15BrF2N2
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)nc3)cc2)CC1
InChIInChI=1S/C21H15BrF2N2/c22-20-11-8-15(12-25-20)13-4-6-14(7-5-13)18-9-10-19(26-18)21-16(23)2-1-3-17(21)24/h1-8,11-12,18H,9-10H2
InChIKeyRAPKJGAUPJQDDV-UHFFFAOYSA-N
XLogP6.11
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The IUPAC name of 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (CID 58804313) is 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.
What is the SMILES notation for 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The canonical SMILES for 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)nc3)cc2)CC1.
What is the InChIKey of 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The InChIKey is RAPKJGAUPJQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2/c22-20-11-8-15(12-25-20)13-4-6-14(7-5-13)18-9-10-19(26-18)21-16(23)2-1-3-17(21)24/h1-8,11-12,18H,9-10H2.
What are the key properties of 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine has a molecular weight of 413.27 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is sourced from PubChem (CID 58804313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).