2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide

C93H91N13O13S2 — CID 157238397

IUPAC2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)N(CC4CCCO4)C(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N=C=O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C32H37N5O4.C31H26N4O5S.C30H28N4O4S/c1-20(2)37(19-23-9-8-14-41-23)32(39)35-28-13-12-21(15-26(28)31(38)36(3)4)22-16-25-27(18-34-30(25)33-17-22)24-10-6-7-11-29(24)40-5;1-20-9-12-23(13-10-20)41(38,39)35-18-27(24-7-5-6-8-29(24)40-4)25-16-22(17-32-30(25)35)21-11-14-28(33-19-36)26(15-21)31(37)34(2)3;1-19-9-12-22(13-10-19)39(36,37)34-18-26(23-7-5-6-8-28(23)38-4)24-16-21(17-32-29(24)34)20-11-14-27(31)25(15-20)30(35)33(2)3/h6-7,10-13,15-18,20,23H,8-9,14,19H2,1-5H3,(H,33,34)(H,35,39);5-18H,1-4H3;5-18H,31H2,1-4H3
InChIKeyAUXLXMQNCCATAQ-UHFFFAOYSA-N
MW1662.96 g/mol
LogP16.83
Rot. Bonds21

About 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide (PubChem CID 157238397) has the molecular formula C93H91N13O13S2 and a molecular weight of 1662.96 g/mol. Its IUPAC name is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide
PubChem CID157238397
Molecular FormulaC93H91N13O13S2
Molecular Weight1662.96 g/mol
Exact Mass1661.63
IUPAC Name2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)N(CC4CCCO4)C(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N=C=O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C32H37N5O4.C31H26N4O5S.C30H28N4O4S/c1-20(2)37(19-23-9-8-14-41-23)32(39)35-28-13-12-21(15-26(28)31(38)36(3)4)22-16-25-27(18-34-30(25)33-17-22)24-10-6-7-11-29(24)40-5;1-20-9-12-23(13-10-20)41(38,39)35-18-27(24-7-5-6-8-29(24)40-4)25-16-22(17-32-30(25)35)21-11-14-28(33-19-36)26(15-21)31(37)34(2)3;1-19-9-12-22(13-10-19)39(36,37)34-18-26(23-7-5-6-8-28(23)38-4)24-16-21(17-32-29(24)34)20-11-14-27(31)25(15-20)30(35)33(2)3/h6-7,10-13,15-18,20,23H,8-9,14,19H2,1-5H3,(H,33,34)(H,35,39);5-18H,1-4H3;5-18H,31H2,1-4H3
InChIKeyAUXLXMQNCCATAQ-UHFFFAOYSA-N
XLogP16.83
TPSA318.24 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.96
LogP ≤ 516.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide with MolForge

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Related Compounds

{2-dimethylcarbamoyl-6-fluoro-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-carbamic acid 2-morpholin-4-yl-ethyl Ester
CID 57731435
(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 57731551
{2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone
CID 57731559
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-dimethylcarbamoyl-6-fluoro-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-carbamic Acid Isopropyl Ester
CID 57731657
3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 70999899
1-(2,2,2-trifluoro-acetyl)-pyrrolidine-2-carboxylic Acid {2-dimethylcarbamoyl-6-fluoro-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-amide
CID 86630892
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 158165364
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 162019603
2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25059761
N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 25059762
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide
CID 25060016

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide?
The IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide (CID 157238397) is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide.
What is the SMILES notation for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide?
The canonical SMILES for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)N(CC4CCCO4)C(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N=C=O)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide?
The InChIKey is AUXLXMQNCCATAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4.C31H26N4O5S.C30H28N4O4S/c1-20(2)37(19-23-9-8-14-41-23)32(39)35-28-13-12-21(15-26(28)31(38)36(3)4)22-16-25-27(18-34-30(25)33-17-22)24-10-6-7-11-29(24)40-5;1-20-9-12-23(13-10-20)41(38,39)35-18-27(24-7-5-6-8-29(24)40-4)25-16-22(17-32-30(25)35)21-11-14-28(33-19-36)26(15-21)31(37)34(2)3;1-19-9-12-22(13-10-19)39(36,37)34-18-26(23-7-5-6-8-28(23)38-4)24-16-21(17-32-29(24)34)20-11-14-27(31)25(15-20)30(35)33(2)3/h6-7,10-13,15-18,20,23H,8-9,14,19H2,1-5H3,(H,33,34)(H,35,39);5-18H,1-4H3;5-18H,31H2,1-4H3.
What are the key properties of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide?
2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide has a molecular weight of 1662.96 g/mol, XLogP of 16.83, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[oxolan-2-ylmethyl(propan-2-yl)carbamoyl]amino]benzamide is sourced from PubChem (CID 157238397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).