4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile

C24H20BrN3O — CID 135339533

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O/c25-20-8-5-17(6-9-20)22-10-7-19(24(29)28-12-11-21(27)15-28)13-23(22)18-3-1-16(14-26)2-4-18/h1-10,13,21H,11-12,15,27H2/t21-/m0/s1
InChIKeyIJRJOMIPQWCFKB-NRFANRHFSA-N
MW446.35 g/mol
LogP4.83
Rot. Bonds3

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile (PubChem CID 135339533) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile
PubChem CID135339533
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O/c25-20-8-5-17(6-9-20)22-10-7-19(24(29)28-12-11-21(27)15-28)13-23(22)18-3-1-16(14-26)2-4-18/h1-10,13,21H,11-12,15,27H2/t21-/m0/s1
InChIKeyIJRJOMIPQWCFKB-NRFANRHFSA-N
XLogP4.83
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-(4-bromobenzyl)piperidin-4-yl)-2-naphthamide
CID 44431481
1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
CID 2885882
N-(1-(4-bromobenzyl)piperidin-4-yl)-1-naphthamide
CID 44431466
(R)-N-(1-(4-bromophenyl)ethyl)-4-((1-(2,4-dimethylbenzyl)piperidin-4-ylidene)methyl)benzamide
CID 45271219
N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide
CID 127051343
N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide
CID 155528494
N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162648506
N-[8-[(3-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162653243
N-[8-[(2-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162667804
US10723742, Example 15
CID 135339467
US10723742, Example 11
CID 135339543
US10723742, Example 49
CID 135339545

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile (CID 135339533) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile?
The InChIKey is IJRJOMIPQWCFKB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20BrN3O/c25-20-8-5-17(6-9-20)22-10-7-19(24(29)28-12-11-21(27)15-28)13-23(22)18-3-1-16(14-26)2-4-18/h1-10,13,21H,11-12,15,27H2/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile has a molecular weight of 446.35 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-bromophenyl)phenyl]benzonitrile is sourced from PubChem (CID 135339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).