2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide

C51H48N10O6S — CID 161012096

IUPAC2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12
InChIInChI=1S/C29H27N5O4S.C22H21N5O2/c1-19-9-11-22(12-10-19)39(36,37)34-18-25(23-7-5-6-8-27(23)38-4)24-13-20(15-31-29(24)34)26-17-30-16-21(32-26)14-28(35)33(2)3;1-27(2)21(28)9-15-11-23-13-19(26-15)14-8-17-18(12-25-22(17)24-10-14)16-6-4-5-7-20(16)29-3/h5-13,15-18H,14H2,1-4H3;4-8,10-13H,9H2,1-3H3,(H,24,25)
InChIKeyTXGHBIXXFKUGQN-UHFFFAOYSA-N
MW929.08 g/mol
LogP7.67
Rot. Bonds12

About 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide

2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide (PubChem CID 161012096) has the molecular formula C51H48N10O6S and a molecular weight of 929.08 g/mol. Its IUPAC name is 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide
PubChem CID161012096
Molecular FormulaC51H48N10O6S
Molecular Weight929.08 g/mol
Exact Mass928.35
IUPAC Name2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12
InChIInChI=1S/C29H27N5O4S.C22H21N5O2/c1-19-9-11-22(12-10-19)39(36,37)34-18-25(23-7-5-6-8-27(23)38-4)24-13-20(15-31-29(24)34)26-17-30-16-21(32-26)14-28(35)33(2)3;1-27(2)21(28)9-15-11-23-13-19(26-15)14-8-17-18(12-25-22(17)24-10-14)16-6-4-5-7-20(16)29-3/h5-13,15-18H,14H2,1-4H3;4-8,10-13H,9H2,1-3H3,(H,24,25)
InChIKeyTXGHBIXXFKUGQN-UHFFFAOYSA-N
XLogP7.67
TPSA191.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.08
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide (CID 161012096) is 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide is COc1ccccc1-c1c[nH]c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cncc(CC(=O)N(C)C)n3)cc12.
What is the InChIKey of 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is TXGHBIXXFKUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S.C22H21N5O2/c1-19-9-11-22(12-10-19)39(36,37)34-18-25(23-7-5-6-8-27(23)38-4)24-13-20(15-31-29(24)34)26-17-30-16-21(32-26)14-28(35)33(2)3;1-27(2)21(28)9-15-11-23-13-19(26-15)14-8-17-18(12-25-22(17)24-10-14)16-6-4-5-7-20(16)29-3/h5-13,15-18H,14H2,1-4H3;4-8,10-13H,9H2,1-3H3,(H,24,25).
What are the key properties of 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide?
2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 929.08 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide;2-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 161012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).