4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C22H21BrN6O — CID 10961614

IUPAC4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1
InChIInChI=1S/C22H21BrN6O/c23-19-7-18(9-25-10-19)22(30)28-6-5-20(14-28)27-12-21-11-26-15-29(21)13-17-3-1-16(8-24)2-4-17/h1-4,7,9-11,15,20,27H,5-6,12-14H2/t20-/m0/s1
InChIKeyDXZIXKOCIQSMJW-FQEVSTJZSA-N
MW465.36 g/mol
LogP2.96
Rot. Bonds6

About 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10961614) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10961614
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC Name4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1
InChIInChI=1S/C22H21BrN6O/c23-19-7-18(9-25-10-19)22(30)28-6-5-20(14-28)27-12-21-11-26-15-29(21)13-17-3-1-16(8-24)2-4-17/h1-4,7,9-11,15,20,27H,5-6,12-14H2/t20-/m0/s1
InChIKeyDXZIXKOCIQSMJW-FQEVSTJZSA-N
XLogP2.96
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{5-[(2-Oxo-1-pyridin-3-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9799609
4-{5-[(2-Oxo-1-pyridin-4-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9842436
4-(5-{[1-(2-Methyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10949393
4-(5-{[1-(2-Methylsulfanyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10982914
4-{5-[(1-Benzoyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11025461
4-(5-{[1-(2-Ethylsulfanyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 11080796
4-{5-[(2-Oxo-1-pyridin-2-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11824866
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(4-phenylimidazol-1-yl)pyridine-3-carboxamide
CID 25157065
4-[[5-[[(2-Oxo-1-pyridin-4-ylpyrrolidin-3-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56656614
4-[[5-[[(2-Oxo-1-pyridin-3-ylpyrrolidin-3-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56683539
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-5-methylpyridine-3-carboxamide
CID 134369681
CID 126615756
CID 126615756

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10961614) is 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DXZIXKOCIQSMJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21BrN6O/c23-19-7-18(9-25-10-19)22(30)28-6-5-20(14-28)27-12-21-11-26-15-29(21)13-17-3-1-16(8-24)2-4-17/h1-4,7,9-11,15,20,27H,5-6,12-14H2/t20-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 465.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).