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'}

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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).