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

C22H21BrN6O — CID 91108502

IUPAC4-[[5-[[[(3R)-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-/m1/s1
InChIKeyDXZIXKOCIQSMJW-HXUWFJFHSA-N
MW465.36 g/mol
LogP2.96
Rot. Bonds6

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

4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 91108502) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID91108502
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC Name4-[[5-[[[(3R)-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-/m1/s1
InChIKeyDXZIXKOCIQSMJW-HXUWFJFHSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 91108502) is 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3R)-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-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DXZIXKOCIQSMJW-HXUWFJFHSA-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-/m1/s1.
What are the key properties of 4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3R)-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-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 91108502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).