2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide

C42H36BrN7O5S — CID 162046630

IUPAC2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)nc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)nc12
InChIInChI=1S/C22H20N4O2.C20H16BrN3O3S/c1-26(2)22(27)15-8-6-7-14(11-15)18-13-24-21-20(25-18)17(12-23-21)16-9-4-5-10-19(16)28-3;1-13-7-9-14(10-8-13)28(25,26)24-12-16(15-5-3-4-6-17(15)27-2)19-20(24)22-11-18(21)23-19/h4-13H,1-3H3,(H,23,24);3-12H,1-2H3
InChIKeyYXYXFSXPLWQSAB-UHFFFAOYSA-N
MW830.76 g/mol
LogP8.42
Rot. Bonds8

About 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide

2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 162046630) has the molecular formula C42H36BrN7O5S and a molecular weight of 830.76 g/mol. Its IUPAC name is 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID162046630
Molecular FormulaC42H36BrN7O5S
Molecular Weight830.76 g/mol
Exact Mass829.17
IUPAC Name2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)nc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)nc12
InChIInChI=1S/C22H20N4O2.C20H16BrN3O3S/c1-26(2)22(27)15-8-6-7-14(11-15)18-13-24-21-20(25-18)17(12-23-21)16-9-4-5-10-19(16)28-3;1-13-7-9-14(10-8-13)28(25,26)24-12-16(15-5-3-4-6-17(15)27-2)19-20(24)22-11-18(21)23-19/h4-13H,1-3H3,(H,23,24);3-12H,1-2H3
InChIKeyYXYXFSXPLWQSAB-UHFFFAOYSA-N
XLogP8.42
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.76
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

US11407757, Example B
CID 155476001
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 57731580
2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 163283060
2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 163283093
6-[4-(4-Benzoyl-piperidin-1-sulfonyl)-phenyl]-2-[2-(4-methoxy-pyridine-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
CID 11227019
[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 11574842
[4-(2-Dimethylamino-ethyl)-piperazin-1-yl]-{3-[7-(2-methoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-phenyl}-methanone
CID 11712792
5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrimidin-5-ylamino)-benzamide
CID 57731440
1-iso-Propyl-piperidine-3-carboxylic acid {2-dimethylcarbamoyl-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-amide
CID 57731525
1-methyl-1H-imidazole-4-carboxylic Acid {2-dimethylcarbamoyl-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-amide
CID 57731553
5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(toluene-4-sulfonyl)-2H-pyrazole-3-carboxylic acid dimethylamide
CID 57731556
{2-amino-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-(4-methyl-piperazin-1-yl)-methanone
CID 57731615

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 162046630) is 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)nc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is YXYXFSXPLWQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C20H16BrN3O3S/c1-26(2)22(27)15-8-6-7-14(11-15)18-13-24-21-20(25-18)17(12-23-21)16-9-4-5-10-19(16)28-3;1-13-7-9-14(10-8-13)28(25,26)24-12-16(15-5-3-4-6-17(15)27-2)19-20(24)22-11-18(21)23-19/h4-13H,1-3H3,(H,23,24);3-12H,1-2H3.
What are the key properties of 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide?
2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 830.76 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 162046630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).