2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile

C22H22BrN5S — CID 18961922

IUPAC2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(C2(Br)CC(C#N)=CN2C)cc1
InChIInChI=1S/C22H22BrN5S/c1-4-29-21-26-19-15(2)9-10-25-20(19)28(21)14-16-5-7-18(8-6-16)22(23)11-17(12-24)13-27(22)3/h5-10,13H,4,11,14H2,1-3H3
InChIKeyYKAZNCWJQHCKIU-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.19
Rot. Bonds5

About 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile

2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile (PubChem CID 18961922) has the molecular formula C22H22BrN5S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile
PubChem CID18961922
Molecular FormulaC22H22BrN5S
Molecular Weight468.42 g/mol
Exact Mass467.08
IUPAC Name2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(C2(Br)CC(C#N)=CN2C)cc1
InChIInChI=1S/C22H22BrN5S/c1-4-29-21-26-19-15(2)9-10-25-20(19)28(21)14-16-5-7-18(8-6-16)22(23)11-17(12-24)13-27(22)3/h5-10,13H,4,11,14H2,1-3H3
InChIKeyYKAZNCWJQHCKIU-UHFFFAOYSA-N
XLogP5.19
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile 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

1-Phenyl-3-p-tolyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 2873568
2-(((6-Bromo-3H-imidazo[4,5-b]pyridin-2-yl)thio)methyl)benzonitrile
CID 3245059
5,7-dimethyl-2-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)methyl)imidazo[1,2-a]pyrimidine
CID 44548780
2-Methyl-3-{2-[(4-methylbenzyl)thio]pyrimidin-4-yl}imidazo[1,2-a]pyridine
CID 2745491
(2-Methyl-8-phenethyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrile
CID 20459002
6-bromo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-imidazo[4,5-b]pyridine
CID 2048162
2-[(2-Fluorophenyl)methylsulfanyl]-3-methylimidazo[4,5-b]pyridine
CID 649231
3-methyl-2-(3-methylbutyl)-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988359
2-(4-Methylphenyl)-1-phenylimidazo[1,2-a]pyridin-4-ium
CID 4182875
4,6-Dimethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 6710561
4-(1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-3-yl)benzonitrile bromide
CID 16196066
1-(4-bromophenyl)-3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 16196252

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile?
The IUPAC name of 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile (CID 18961922) is 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile.
What is the SMILES notation for 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile?
The canonical SMILES for 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile is CCSc1nc2c(C)ccnc2n1Cc1ccc(C2(Br)CC(C#N)=CN2C)cc1.
What is the InChIKey of 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile?
The InChIKey is YKAZNCWJQHCKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5S/c1-4-29-21-26-19-15(2)9-10-25-20(19)28(21)14-16-5-7-18(8-6-16)22(23)11-17(12-24)13-27(22)3/h5-10,13H,4,11,14H2,1-3H3.
What are the key properties of 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile?
2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile has a molecular weight of 468.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile is sourced from PubChem (CID 18961922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).