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

C21H15BrF2N2 — CID 58804297

IUPAC5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)cn3)cc2)CC1
InChIInChI=1S/C21H15BrF2N2/c22-15-8-9-18(25-12-15)13-4-6-14(7-5-13)19-10-11-20(26-19)21-16(23)2-1-3-17(21)24/h1-9,12,19H,10-11H2
InChIKeyAEHZCAWJFGQVNC-UHFFFAOYSA-N
MW413.27 g/mol
LogP6.11
Rot. Bonds3

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

5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (PubChem CID 58804297) has the molecular formula C21H15BrF2N2 and a molecular weight of 413.27 g/mol. Its IUPAC name is 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
PubChem CID58804297
Molecular FormulaC21H15BrF2N2
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)cn3)cc2)CC1
InChIInChI=1S/C21H15BrF2N2/c22-15-8-9-18(25-12-15)13-4-6-14(7-5-13)19-10-11-20(26-19)21-16(23)2-1-3-17(21)24/h1-9,12,19H,10-11H2
InChIKeyAEHZCAWJFGQVNC-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The IUPAC name of 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (CID 58804297) is 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.
What is the SMILES notation for 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The canonical SMILES for 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(Br)cn3)cc2)CC1.
What is the InChIKey of 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The InChIKey is AEHZCAWJFGQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2/c22-15-8-9-18(25-12-15)13-4-6-14(7-5-13)19-10-11-20(26-19)21-16(23)2-1-3-17(21)24/h1-9,12,19H,10-11H2.
What are the key properties of 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
5-bromo-2-[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 5-bromo-2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is sourced from PubChem (CID 58804297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).