4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile

C22H18BrN3 — CID 72697034

IUPAC4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(-c2ccccn2)cc(-c2ccc(Br)cc2)cc1N1CCCC1
InChIInChI=1S/C22H18BrN3/c23-18-8-6-16(7-9-18)17-13-19(21-5-1-2-10-25-21)20(15-24)22(14-17)26-11-3-4-12-26/h1-2,5-10,13-14H,3-4,11-12H2
InChIKeyXCOWKSTTWWRPBX-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.65
Rot. Bonds3

About 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile

4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile (PubChem CID 72697034) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
PubChem CID72697034
Molecular FormulaC22H18BrN3
Molecular Weight404.31 g/mol
Exact Mass403.07
IUPAC Name4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(-c2ccccn2)cc(-c2ccc(Br)cc2)cc1N1CCCC1
InChIInChI=1S/C22H18BrN3/c23-18-8-6-16(7-9-18)17-13-19(21-5-1-2-10-25-21)20(15-24)22(14-17)26-11-3-4-12-26/h1-2,5-10,13-14H,3-4,11-12H2
InChIKeyXCOWKSTTWWRPBX-UHFFFAOYSA-N
XLogP5.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(9-cyano-11H-pyrrolo[2,1-b][3]benzazepin-11-ylidene)piperidine
CID 12909387
1-Methyl-4-[9-bromo-11H-pyrrolo[2,1-b] [3]benzazepin-11-ylidene]piperidine
CID 13141182
5-[5-Methyl-1-[(1-methyl-3-pyrrolidinyl)methyl]-3-piperidinyl]-8-quinolinecarbonitrile
CID 134237203
1-Bromo-2,3-diphenyl-indolizine-7-carbonitrile
CID 491860
4-Bromoquinoline-7-carbonitrile
CID 49757963
4-Bromoquinoline-5-carbonitrile
CID 155210811
1-(4-bromobenzyl)-7-ethyl-1H-indole-3-carbonitrile
CID 972873
alpha-(4-Bromophenyl)-alpha-(2-(dimethylamino)ethyl)pyridine-2-acetonitrile
CID 103435
1-Bromo-2,3-bis(p-tolyl)indolizine-7-carbonitrile
CID 16727578
2-[2-(4-Bromophenyl)phenyl]pyridine
CID 102296511
2-(4-Bromophenyl)-5-(4-pentylphenyl)pyridine
CID 3126211
alpha-(4-Bromophenyl)pyridine-2-acetonitrile
CID 14337904

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile (CID 72697034) is 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile is N#Cc1c(-c2ccccn2)cc(-c2ccc(Br)cc2)cc1N1CCCC1.
What is the InChIKey of 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile?
The InChIKey is XCOWKSTTWWRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3/c23-18-8-6-16(7-9-18)17-13-19(21-5-1-2-10-25-21)20(15-24)22(14-17)26-11-3-4-12-26/h1-2,5-10,13-14H,3-4,11-12H2.
What are the key properties of 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile?
4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile has a molecular weight of 404.31 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 72697034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).