[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate

C22H22BrN3O3 — CID 175574142

IUPAC[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc2c(C#N)cn(-c3c(C)ccc(OC(=O)OC(C)(C)C)c3C)c2nc1Br
InChIInChI=1S/C22H22BrN3O3/c1-12-7-8-17(28-21(27)29-22(4,5)6)14(3)18(12)26-11-15(10-24)16-9-13(2)19(23)25-20(16)26/h7-9,11H,1-6H3
InChIKeyHZYDZHHKKZQERT-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.90
Rot. Bonds2

About [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate

[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate (PubChem CID 175574142) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate
PubChem CID175574142
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc2c(C#N)cn(-c3c(C)ccc(OC(=O)OC(C)(C)C)c3C)c2nc1Br
InChIInChI=1S/C22H22BrN3O3/c1-12-7-8-17(28-21(27)29-22(4,5)6)14(3)18(12)26-11-15(10-24)16-9-13(2)19(23)25-20(16)26/h7-9,11H,1-6H3
InChIKeyHZYDZHHKKZQERT-UHFFFAOYSA-N
XLogP5.90
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-Amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 156869484
6-Amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170637978
6-Amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170637991
6-(Difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638115
6-Amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638183
6-Amino-7-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638250
2-Amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 171633867
2-Amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 172553576
2-Amino-6-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 172553580
[3-[2-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate
CID 172553587
4-Methoxy-2-pyrrolo[2,3-b]pyridin-1-ylbenzonitrile
CID 132516671
1,1-Dimethylethyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl]carbamate
CID 156869482

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate?
The IUPAC name of [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate (CID 175574142) is [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate.
What is the SMILES notation for [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate?
The canonical SMILES for [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate is Cc1cc2c(C#N)cn(-c3c(C)ccc(OC(=O)OC(C)(C)C)c3C)c2nc1Br.
What is the InChIKey of [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate?
The InChIKey is HZYDZHHKKZQERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-12-7-8-17(28-21(27)29-22(4,5)6)14(3)18(12)26-11-15(10-24)16-9-13(2)19(23)25-20(16)26/h7-9,11H,1-6H3.
What are the key properties of [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate?
[3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate has a molecular weight of 456.34 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl)-2,4-dimethylphenyl] tert-butyl carbonate is sourced from PubChem (CID 175574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).